forked from lijiext/lammps
1382 lines
65 KiB
Plaintext
1382 lines
65 KiB
Plaintext
!BIOSYM forcefield 1
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#version compass_published.frc 1.1 30-Jun-09
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#version compass_published.frc 1.0 01-Jun-09
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#define compass
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!Ver Ref Function Label
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!---- --- --------------------------------- ------
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1.0 1 atom_types compass
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1.0 1 equivalence compass
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1.0 1 quartic_bond compass
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1.0 1 quartic_angle compass
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1.0 1 bond-bond compass
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1.0 1 bond-bond_1_3 compass
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1.0 1 bond-angle compass
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1.0 1 torsion_3 compass
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1.0 1 end_bond-torsion_3 compass
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1.0 1 middle_bond-torsion_3 compass
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1.0 1 angle-torsion_3 compass
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1.0 1 wilson_out_of_plane compass
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1.0 1 angle-angle compass
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1.0 1 angle-angle-torsion_1 compass
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1.0 1 nonbond(9-6) compass
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1.0 1 bond_increments compass
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1.0 1 templates compass
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#atom_types compass
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> Atom type definitions for any variant of compass
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> Masses from CRC 1973/74 pages B-250.
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!Ver Ref Type Mass Element Comment
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!---- --- ---- ---------- ------- -----------------------------------------
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1.0 5 ar 39.94400 Ar argon
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1.0 1 c3a 12.01115 C aromatic carbon
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1.0 5 c1o 12.01115 C carbon in CO
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1.0 5 c2= 12.01115 C carbon in CO2 and CS2
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1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent]
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1.0 1 c4 12.01115 C generic sp3 carbon
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1.0 8 c41o 12.01115 C carbon, sp3, in methanol
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1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols
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1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached
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1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached
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1.0 3 c4o 12.01115 C alpha carbon
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1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3
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1.0 1 h1 1.00797 H nonpolar hydrogen
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1.0 5 h1h 1.00797 H hydrogen in H2
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1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F
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1.0 5 he 4.00300 He helium
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1.0 5 kr 83.80000 Kr krypton
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1.0 5 n1n 14.00670 N nitrogen in N2
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1.0 5 n1o 14.00670 N nitrogen in NO
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1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3
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1.0 4 n2= 14.00670 N nitrogen
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1.0 5 n2o 14.00670 N nitrogen in NO2
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1.0 9 n2t 14.00670 N nitrogen, central atom in -N3
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1.0 9 n2z 14.00670 N nitrogen, first atom in -N3
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1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen
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1.0 6 n3o 14.00670 N nitrogen in nitro group
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1.0 5 ne 20.18300 Ne neon
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1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl]
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1.0 5 o1=* 15.99940 O oxygen in CO2
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1.0 6 o12 15.99940 O oxygen in nitro group (-NO2)
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1.0 5 o1c 15.99940 O oxygen in CO
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1.0 5 o1n 15.99940 O oxygen in NO
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1.0 5 o1o 15.99940 O oxygen in O2
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1.0 2 o2 15.99940 O generic oxygen with two bonds attached
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1.0 3 o2e 15.99940 O ether oxygen
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1.0 3 o2h 15.99940 O hydroxyl oxygen
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1.0 6 o2n 15.99940 O oxygen in nitrates
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1.0 7 o2s 15.99940 O ester oxygen
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1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites
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1.0 4 p4= 30.97380 P phosphorous
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1.0 5 s1= 32.06400 S sulfur in CS2
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1.0 5 s2= 32.06400 S sulfur in SO2
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1.0 2 si4 28.08600 Si generic silicon with four bonds attached
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1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes]
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1.0 5 xe 131.30000 Xe xenon
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#equivalence compass
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! Equivalences
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! -----------------------------------------
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!Ver Ref Type NonB Bond Angle Torsion OOP
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!---- --- ---- ---- ---- ----- ------- ----
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1.0 5 ar ar ar ar ar ar
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1.0 5 c1o c1o c1o c1o c1o c1o
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1.0 5 c2= c2= c2= c2= c2= c2=
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1.0 1 c3a c3a c3a c3a c3a c3a
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1.0 7 c3' c3' c3' c3' c3' c3'
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1.0 1 c4 c4 c4 c4 c4 c4
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1.0 8 c41o c41o c4 c4 c4 c4
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1.0 8 c43o c43o c4 c4 c4 c4
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1.0 1 c43 c43 c4 c4 c4 c4
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1.0 1 c44 c44 c4 c4 c4 c4
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1.0 3 c4o c4o c4 c4 c4 c4
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1.0 9 c4z c4z c4 c4 c4 c4
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1.0 1 h1 h1 h1 h1 h1 h1
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1.0 5 h1h h1h h1h h1 h1 h1
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1.0 3 h1o h1o h1 h1 h1 h1
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1.0 5 he he he he he he
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1.0 5 kr kr kr kr kr kr
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1.0 5 n1n n1n n1n n1n n1n n1n
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1.0 5 n1o n1o n1o n1o n1o n1o
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1.0 9 n1z n1z n1t n1t n1t n1t
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1.0 4 n2= n2= n2= n2= n2= n2=
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1.0 5 n2o n2o n2o n2o n2o n2o
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1.0 9 n2t n2t n2t n2t n2t n2t
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1.0 9 n2z n2z n2z n2z n2z n2z
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1.0 7 n3m n3m n3m n3m n3m n3m
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1.0 6 n3o n3o n3o n3o n3o n3o
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1.0 5 ne ne ne ne ne ne
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1.0 5 o1= o1= o1= o1= o1= o1=
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1.0 5 o1=* o1=* o1= o1= o1= o1=
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1.0 6 o12 o12 o1= o1= o1= o1=
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1.0 5 o1c o1c o1c o1c o1c o1c
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1.0 5 o1n o1n o1n o1n o1n o1n
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1.0 5 o1o o1o o1o o1o o1o o1o
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1.0 2 o2 o2 o2 o2 o2 o2
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1.0 3 o2h o2h o2h o2 o2 o2
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1.0 3 o2e o2e o2e o2 o2 o2
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1.0 6 o2n o2n o2n o2n o2 o2
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1.0 7 o2s o2s o2e o2 o2 o2
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1.0 2 o2z o2z o2z o2z o2z o2z
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1.0 4 p4= p4= p4= p4= p4= p4=
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1.0 5 s1= s1= s1= s1= s1= s1=
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1.0 5 s2= s2= s2= s2= s2= s2=
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1.0 2 si4 si4 si4 si4 si4 si4
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1.0 2 si4c si4c si4 si4 si4 si4
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1.0 5 xe xe xe xe xe xe
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#quartic_bond compass
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> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
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!Ver Ref I J R0 K2 K3 K4
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!---- --- ---- ---- ------- -------- --------- --------
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1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345
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1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628
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1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173
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1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100
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1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000
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1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067
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1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655
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1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655
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1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655
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1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142
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1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142
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1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446
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1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000
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1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160
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1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330
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1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490
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1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840
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1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190
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1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080
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1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460
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1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310
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1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190
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1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200
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1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296
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1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629
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1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900
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1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298
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1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811
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1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753
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1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735
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1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918
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1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604
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1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597
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1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420
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1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142
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1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318
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1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218
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1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000
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1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231
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1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300
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1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310
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1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362
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1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810
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1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242
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1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049
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1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804
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1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049
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1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681
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1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787
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1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659
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1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135
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1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685
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1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084
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1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000
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#quartic_angle compass
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> Delta = Theta - Theta0
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> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
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!Ver Ref I J K Theta0 K2 K3 K4
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!---- --- ---- ---- ---- -------- ------- -------- --------
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1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000
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1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000
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1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000
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1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000
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1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379
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1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000
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1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583
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1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290
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1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318
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1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331
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1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785
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1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814
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1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814
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1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274
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1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000
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1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000
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1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838
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1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006
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1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710
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1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000
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1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729
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1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681
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1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000
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1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070
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1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000
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1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000
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1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460
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1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000
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1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000
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1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430
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1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000
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1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
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1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
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1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700
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1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200
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1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280
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1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460
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1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290
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1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090
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1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900
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1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660
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1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730
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1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360
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1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270
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1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990
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1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740
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1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120
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1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020
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1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960
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1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210
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1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890
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1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710
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1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520
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1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000
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1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000
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1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005
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1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261
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1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020
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1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434
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1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006
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1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129
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1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215
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1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708
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1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164
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1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729
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1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838
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1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215
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1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710
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1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000
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1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944
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1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506
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1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405
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1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818
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1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920
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1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257
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1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673
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1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000
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1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802
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1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871
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1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000
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1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022
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1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033
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1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023
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1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033
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1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000
|
|
1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000
|
|
1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000
|
|
1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442
|
|
1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172
|
|
1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000
|
|
1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000
|
|
1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000
|
|
1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000
|
|
1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000
|
|
|
|
#bond-bond compass
|
|
|
|
> E = K(b,b') * (R - R0) * (R' - R0')
|
|
|
|
!Ver Ref I J K K(b,b')
|
|
!---- --- ---- ---- ---- -------
|
|
1.0 1 c3a c3a c3a 68.2856
|
|
1.0 1 c3a c3a c4 12.0676
|
|
1.0 1 c3a c3a h1 1.0795
|
|
1.0 1 c3a c4 h1 2.9168
|
|
1.0 1 c4 c4 h1 3.3872
|
|
1.0 1 h1 c4 h1 5.3316
|
|
1.1 2 h1 c4 si4 6.3820
|
|
1.0 2 h1 o2z si4 6.3820
|
|
1.0 2 si4 o2z si4 41.1143
|
|
1.0 2 c4 si4 o2z 5.4896
|
|
1.0 2 h1 si4 o2z 11.6183
|
|
1.0 2 o2z si4 o2z 41.1143
|
|
1.0 3 c3a c3a o2 48.4754
|
|
1.0 3 h1 c3a o2 4.5800
|
|
1.0 3 c4 c4 o2 11.4318
|
|
1.0 3 h1 c4 o2 23.1979
|
|
1.0 3 o2 c4 o2 8.2983
|
|
1.0 3 c3a o2 h1 20.6577
|
|
1.0 3 c4 o2 c4 -7.1131
|
|
1.0 3 c4 o2 h1 -9.6879
|
|
1.0 4 c4 c4 n2= 22.7100
|
|
1.0 4 h1 c4 n2= 5.6640
|
|
1.0 4 h1 c4 p4= 1.0500
|
|
1.0 4 c4 n2= h1 12.5630
|
|
1.0 4 h1 n2= h1 1.4570
|
|
1.0 4 h1 n2= p4= -18.2870
|
|
1.0 4 p4= n2= p4= 20.0000
|
|
1.0 4 c4 p4= c4 6.2460
|
|
1.0 4 c4 p4= h1 3.8820
|
|
1.0 4 c4 p4= n2= 1.0720
|
|
1.0 4 h1 p4= h1 20.0000
|
|
1.0 4 h1 p4= n2= 12.5700
|
|
1.0 4 n2= p4= n2= 20.0000
|
|
1.0 5 o1= c2= o1= 275.4350
|
|
1.0 5 s1= c2= s1= 100.7369
|
|
1.0 5 o1= n2o o1= 20.0000
|
|
1.0 5 o1= s2= o1= 20.0000
|
|
1.0 6 c3a c3a n3o 21.0495
|
|
1.0 6 c4 c4 o2n 11.4318
|
|
1.0 6 h1 c4 n3o 3.3770
|
|
1.0 6 h1 c4 o2n 23.1979
|
|
1.0 6 c3a n3o o1= 93.7948
|
|
1.0 6 o2n n3o o1= 80.0000
|
|
1.0 6 c4 n3o o1= 48.1403
|
|
1.0 6 h1 n3o o1= 14.8226
|
|
1.0 6 o1= n3o o1= 265.7106
|
|
1.0 7 c3' o2 c3a 69.5999
|
|
1.0 7 c3' c4 h1 2.2522
|
|
1.0 7 c3' n3m c3' 25.9530
|
|
1.0 7 c3a c4 o2 0.0000
|
|
1.0 7 c3a o2 c3a 0.0000
|
|
1.0 7 c3' c3a c3a 37.8749
|
|
1.0 7 c3a c3' n3m 0.0000
|
|
1.0 7 c3a c3' o1= 116.9445
|
|
1.0 7 c3a c3a n3m 37.8749
|
|
1.0 7 c3a n3m c3' 0.0000
|
|
1.0 7 o1= c3' o2 210.1813
|
|
1.0 7 c4 c3' o1= 77.5201
|
|
1.0 7 c4 c3' o2 19.1069
|
|
1.0 7 n3m c3' o1= 138.4954
|
|
1.0 9 h1 n2z n2t 14.9026
|
|
1.0 9 n2z n2t n1t 204.9909
|
|
1.0 9 n2t n2z c4 84.2075
|
|
1.0 9 n2z c4 h1 18.4621
|
|
1.0 9 n2z c4 c4 36.9309
|
|
1.0 10 h1 c4 si4 1.6561
|
|
1.0 10 c3a c3a si4 21.3938
|
|
1.0 10 c3a si4 h1 3.9264
|
|
1.0 10 c4 si4 c4 3.7419
|
|
1.0 10 c4 si4 h1 3.9340
|
|
1.0 10 c4 si4 si4 2.3030
|
|
1.0 10 h1 si4 h1 4.6408
|
|
1.0 10 h1 si4 si4 3.5172
|
|
1.0 10 si4 si4 si4 6.0704
|
|
|
|
|
|
#bond-bond_1_3 compass
|
|
|
|
> E = K(b,b') * (R - R0) * (R' - R0')
|
|
|
|
!Ver Ref I J K L K(b,b')
|
|
!--- --- ----- ----- ----- ----- --------
|
|
1.0 1 c3a c3a c3a c3a 53.0000
|
|
1.0 1 c3a c3a c3a c4 2.5085
|
|
1.0 1 c3a c3a c3a h1 -6.2741
|
|
1.0 1 c4 c3a c3a h1 0.8743
|
|
1.0 1 h1 c3a c3a h1 -1.7077
|
|
1.0 1 c3a c3a c4 h1 -3.4826
|
|
1.0 3 c3a c3a c3a o2 -2.2436
|
|
1.0 3 h1 c3a c3a o2 -2.0517
|
|
1.0 3 c3a c3a o2 h1 1.1590
|
|
|
|
|
|
#bond-angle compass
|
|
|
|
> E = K * (R - R0) * (Theta - Theta0)
|
|
|
|
!Ver Ref I J K K(b,theta) K(b',theta)
|
|
!---- --- ---- ---- ---- ---------- -----------
|
|
1.0 1 c3a c3a c3a 28.8708
|
|
1.0 1 c3a c3a c4 31.0771 47.0579
|
|
1.0 1 c3a c3a h1 20.0033 24.2183
|
|
1.0 1 c3a c4 h1 26.4608 11.7717
|
|
1.0 1 c4 c4 c4 8.0160
|
|
1.0 1 c4 c4 h1 20.7540 11.4210
|
|
1.0 1 h1 c4 h1 18.1030
|
|
1.0 2 h1 o2z si4 18.0902 31.0726
|
|
1.0 2 si4 o2z si4 28.6686
|
|
1.0 2 c4 si4 o2z 6.4278 20.5669
|
|
1.0 2 h1 si4 o2z 6.4278 20.5669
|
|
1.0 2 o2z si4 o2z 23.4380
|
|
1.0 3 c3a c3a o2 58.4790 107.6806
|
|
1.0 3 c4 c4 o2 2.6868 20.4033
|
|
1.0 3 h1 c4 o2 4.6189 55.3270
|
|
1.0 3 c3a o2 h1 53.8614 23.9224
|
|
1.0 3 c4 o2 c4 -2.8112
|
|
1.0 3 c4 o2 h1 28.5800 18.9277
|
|
1.0 4 c4 c4 n2= 19.2440 59.4220
|
|
1.0 4 h1 c4 n2= 6.4070 46.3730
|
|
1.0 4 h1 c4 p4= 19.8120 16.9400
|
|
1.0 4 c4 n2= h1 18.4860 7.8370
|
|
1.0 4 h1 n2= h1 8.4900
|
|
1.0 4 h1 n2= p4= 40.0630 90.7910
|
|
1.0 4 c4 p4= c4 12.8050
|
|
1.0 4 c4 p4= h1 11.1260 -19.4700
|
|
1.0 4 c4 p4= n2= -7.1280 26.3530
|
|
1.0 4 h1 p4= n2= -24.3830 72.9250
|
|
1.0 5 o1= n2o o1= -50.0000
|
|
1.0 5 o1= s2= o1= 45.0585
|
|
1.0 6 c3a c3a n3o 30.5211 59.8025
|
|
1.0 6 c4 c4 o2n 2.6868 20.4033
|
|
1.0 6 h1 c4 n3o 12.2491 30.5314
|
|
1.0 6 h1 c4 o2n 4.6189 55.3270
|
|
1.0 6 c3a n3o o1= 40.3757 92.1955
|
|
1.0 6 c4 n3o o1= 27.2141 93.9927
|
|
1.0 6 h1 n3o o1= -8.6275 58.6036
|
|
1.0 6 o1= n3o o1= 95.6936
|
|
1.0 7 c3' o2 c4 21.5366 -16.6748
|
|
1.0 7 c3' c4 h1 15.5988 14.6287
|
|
1.0 7 c3' n3m c3' 20.0533
|
|
1.0 7 c3' c3a c3a 23.6977 45.8865
|
|
1.0 7 c3a c3a n3m 35.8865 53.6977
|
|
1.0 7 c3a c3' o1= 72.8758 76.1093
|
|
1.0 7 o1= c3' o2 79.4497 57.0987
|
|
1.0 7 c4 c3' o1= 31.8455 46.6613
|
|
1.0 7 c4 c3' o2 1.3435 4.6978
|
|
1.0 7 n3m c3' o1= 62.7124 52.4045
|
|
1.0 9 h1 n2z n2t 37.4419 141.1218
|
|
1.0 9 n2z n2t n1t 25.5611 1.2222
|
|
1.0 9 n2t n2z c4 195.9722 88.2679
|
|
1.0 9 n2z c4 h1 61.9652 3.3182
|
|
1.0 9 n2z c4 c4 67.8888 34.8803
|
|
1.0 10 c3a c3a si4 14.5831 23.7679
|
|
1.0 10 h1 c4 si4 16.6908 18.2764
|
|
1.0 10 c3a si4 h1 22.5947 8.7811
|
|
1.0 10 c4 si4 c4 18.5805
|
|
1.0 10 c4 si4 h1 13.3961 7.4104
|
|
1.0 10 c4 si4 si4 16.9455 11.4377
|
|
1.0 10 h1 si4 h1 9.3467
|
|
1.0 10 h1 si4 si4 5.6630 2.0706
|
|
1.0 10 si4 si4 si4 8.9899
|
|
|
|
|
|
#torsion_3 compass
|
|
|
|
> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
|
|
|
|
!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0
|
|
!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------
|
|
1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0
|
|
1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0
|
|
1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0
|
|
1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0
|
|
1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0
|
|
1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
|
|
1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
|
|
1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
|
|
1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
|
|
1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0
|
|
1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0
|
|
1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0
|
|
1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0
|
|
1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0
|
|
1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0
|
|
1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0
|
|
1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0
|
|
1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0
|
|
1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0
|
|
1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0
|
|
1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0
|
|
1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0
|
|
1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0
|
|
1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0
|
|
1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0
|
|
1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0
|
|
1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0
|
|
1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0
|
|
1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0
|
|
1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
|
|
1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0
|
|
1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0
|
|
1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
|
|
1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0
|
|
1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0
|
|
1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0
|
|
1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0
|
|
1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0
|
|
1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0
|
|
1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0
|
|
1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0
|
|
1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0
|
|
1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0
|
|
1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0
|
|
1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0
|
|
1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0
|
|
1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0
|
|
1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0
|
|
1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
|
|
1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0
|
|
1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
|
|
1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0
|
|
1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0
|
|
1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0
|
|
1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0
|
|
1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0
|
|
1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0
|
|
1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0
|
|
1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0
|
|
1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0
|
|
1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0
|
|
1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0
|
|
1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0
|
|
1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0
|
|
1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0
|
|
1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0
|
|
1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
|
|
1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
|
|
1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0
|
|
1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0
|
|
1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0
|
|
1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0
|
|
1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0
|
|
1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0
|
|
1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0
|
|
1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0
|
|
1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0
|
|
1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0
|
|
1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0
|
|
1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0
|
|
1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0
|
|
1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
|
|
1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
|
|
1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0
|
|
1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0
|
|
1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0
|
|
1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0
|
|
1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0
|
|
1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0
|
|
1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0
|
|
1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0
|
|
1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0
|
|
1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0
|
|
1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
|
|
1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
|
|
|
|
|
|
#end_bond-torsion_3 compass
|
|
|
|
> E = (R - R0) *
|
|
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
|
|
|
|
! LEFT RIGHT
|
|
! ------------------------------- -------------------------------
|
|
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
|
|
!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
|
|
1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000
|
|
1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000
|
|
1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000
|
|
1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000
|
|
1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000
|
|
1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000
|
|
1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000
|
|
1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219
|
|
1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777
|
|
1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
|
|
1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
|
|
1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
|
|
1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
|
|
1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
|
|
1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609
|
|
1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
|
|
1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
|
|
1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
|
|
1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
|
|
1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
|
|
1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
|
|
1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
|
|
1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
|
|
1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
|
|
1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439
|
|
1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268
|
|
|
|
|
|
#middle_bond-torsion_3 compass
|
|
|
|
> E = (R - R0) *
|
|
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
|
|
|
|
!Ver Ref I J K L F(1) F(2) F(3)
|
|
!---- --- ---- ---- ---- ---- -------- ------- -------
|
|
1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000
|
|
1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000
|
|
1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000
|
|
1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000
|
|
1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000
|
|
1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000
|
|
1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010
|
|
1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000
|
|
1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000
|
|
1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138
|
|
1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864
|
|
1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000
|
|
1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000
|
|
1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132
|
|
1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868
|
|
1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750
|
|
1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364
|
|
1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175
|
|
1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485
|
|
1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101
|
|
1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889
|
|
1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000
|
|
1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770
|
|
1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300
|
|
1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070
|
|
1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000
|
|
1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000
|
|
1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784
|
|
1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333
|
|
1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118
|
|
1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000
|
|
1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000
|
|
1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202
|
|
1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842
|
|
1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000
|
|
1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934
|
|
1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000
|
|
1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000
|
|
1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000
|
|
1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146
|
|
1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906
|
|
1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909
|
|
1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941
|
|
1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302
|
|
|
|
|
|
#angle-torsion_3 compass
|
|
|
|
> E = (Theta - Theta0) *
|
|
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
|
|
|
|
! LEFT RIGHT
|
|
! ------------------------------- -------------------------------
|
|
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
|
|
!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
|
|
1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000
|
|
1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000
|
|
1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000
|
|
1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000
|
|
1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000
|
|
1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461
|
|
1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389
|
|
1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988
|
|
1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466
|
|
1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
|
|
1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
|
|
1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
|
|
1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
|
|
1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
|
|
1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673
|
|
1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
|
|
1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
|
|
1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
|
|
1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
|
|
1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
|
|
1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
|
|
1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440
|
|
1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090
|
|
1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000
|
|
1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000
|
|
1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000
|
|
1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000
|
|
1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
|
|
1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
|
|
1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
|
|
1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
|
|
1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
|
|
1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800
|
|
1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071
|
|
1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000
|
|
1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000
|
|
1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932
|
|
1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272
|
|
|
|
|
|
#wilson_out_of_plane compass
|
|
|
|
> E = K * (Chi - Chi0)^2
|
|
|
|
!Ver Ref I J K L K Chi0
|
|
!---- --- ---- ---- ---- ---- ------- ----
|
|
1.0 1 c3a c3a c3a c3a 7.1794 0.0
|
|
1.0 1 c3a c3a c3a c4 7.8153 0.0
|
|
1.0 1 c3a c3a c3a h1 4.8912 0.0
|
|
1.0 3 c3a c3a c3a o2 13.0421 0.0
|
|
1.0 4 c3a c3a c3a n2= 8.0000 0.0
|
|
1.0 4 c3a c3a c3a p4= 6.7090 0.0
|
|
1.0 6 c3a c3a c3a n3o 0.9194 0.0
|
|
1.0 6 c3a n3o o1= o1= 36.2612 0.0
|
|
1.0 6 c4 n3o o1= o1= 44.3062 0.0
|
|
1.0 6 h1 n3o o1= o1= 38.5581 0.0
|
|
1.0 6 o1= n3o o1= o2 45.0000 0.0
|
|
1.0 7 c3' c3' n3m c3a 0.0000 0.0
|
|
1.0 7 c3' c3a c3a c3a 17.0526 0.0
|
|
1.0 7 c3' n3m c3' c3a 0.0000 0.0
|
|
1.0 7 c3a c3a n3m c3a 17.0526 0.0
|
|
!1.0 7 c3a c3a c3a n3m 17.0526 0.0
|
|
1.0 7 c3a c3' n3m o1= 30.0000 0.0
|
|
!1.0 7 c3a c3a c3' c3a 17.0526 0.0
|
|
!1.0 7 c3a c3' o1= n3m 30.0000 0.0
|
|
1.0 7 c3a o1= c3' n3m 30.0000 0.0
|
|
1.0 7 c4 c3' o2 o1= 46.9264 0.0
|
|
1.0 10 c3a c3a si4 c3a 5.3654 0.0
|
|
|
|
|
|
#angle-angle compass
|
|
|
|
> E = K * (Theta - Theta0) * (Theta' - Theta0')
|
|
|
|
! J' I' K'
|
|
!Ver Ref I J K K
|
|
!---- --- ---- ---- ---- ---- -------
|
|
1.0 1 c3a c3a c3a c3a 0.0000
|
|
1.0 1 c3a c3a c3a h1 0.0000
|
|
1.0 1 c3a c3a h1 c3a 0.0000
|
|
1.0 1 c4 c4 c3a h1 2.0403
|
|
1.0 1 h1 c4 c3a h1 3.0118
|
|
1.0 1 c3a c4 c4 h1 -1.8202
|
|
1.0 1 c4 c4 c4 c4 -0.1729
|
|
1.0 1 c4 c4 c4 h1 -1.3199
|
|
1.0 1 h1 c4 c4 h1 -0.4825
|
|
1.0 1 c3a c4 h1 c4 1.0827
|
|
1.0 1 c3a c4 h1 h1 2.3794
|
|
1.0 1 c4 c4 h1 c4 0.1184
|
|
1.0 1 c4 c4 h1 h1 0.2738
|
|
1.0 1 h1 c4 h1 h1 -0.3157
|
|
1.0 3 c3a c3a c3a o2 0.0000
|
|
1.0 3 c3a c3a o2 c3a 0.0000
|
|
1.0 3 c4 c4 c4 o2 -0.8330
|
|
1.0 3 h1 c4 c4 o2 2.5926
|
|
1.0 3 c4 c4 h1 o2 3.9177
|
|
1.0 3 h1 c4 h1 o2 2.4259
|
|
1.0 3 c4 c4 o2 c4 -3.5744
|
|
1.0 3 c4 c4 o2 h1 0.1689
|
|
1.0 3 h1 c4 o2 h1 2.1283
|
|
1.0 4 h1 c4 c4 n2= 1.0910
|
|
1.0 4 c4 c4 h1 n2= 2.7530
|
|
1.0 4 h1 c4 h1 n2= 1.7680
|
|
1.0 4 c4 c4 n2= h1 -1.3060
|
|
1.0 4 h1 c4 n2= h1 -2.9470
|
|
1.0 7 h1 c4 c3' o2 4.7955
|
|
1.0 7 c3' c4 h1 h1 -1.7653
|
|
1.0 11 h1 c4 c3' h1 0.0
|
|
1.0 10 h1 c4 h1 si4 0.0000
|
|
1.0 10 h1 c4 si4 h1 2.2050
|
|
1.0 10 c4 si4 c4 h1 3.3827
|
|
1.0 10 c4 si4 c4 si4 1.3465
|
|
1.0 10 h1 si4 c4 h1 4.6809
|
|
1.0 10 si4 si4 c4 si4 -5.6849
|
|
1.0 10 c4 si4 h1 c4 2.7963
|
|
1.0 10 c4 si4 h1 h1 4.4559
|
|
1.0 10 c4 si4 h1 si4 3.4758
|
|
1.0 10 h1 si4 h1 h1 2.0665
|
|
1.0 10 si4 si4 h1 si4 3.4924
|
|
1.0 10 c4 si4 si4 c4 2.0805
|
|
1.0 10 c4 si4 si4 h1 -2.9623
|
|
1.0 10 c4 si4 si4 si4 4.5272
|
|
1.0 10 h1 si4 si4 h1 1.6082
|
|
1.0 10 si4 si4 si4 h1 4.1996
|
|
|
|
|
|
#angle-angle-torsion_1 compass
|
|
|
|
> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
|
|
|
|
!Ver Ref I J K L K(Ang,Ang,Tor)
|
|
!---- --- ---- ---- ---- ---- --------------
|
|
1.0 1 c3a c3a c3a c3a 0.0000
|
|
1.0 1 c3a c3a c3a c4 -14.4097
|
|
1.0 1 c3a c3a c3a h1 -4.8141
|
|
1.0 1 c4 c3a c3a h1 4.4444
|
|
1.0 1 h1 c3a c3a h1 0.3598
|
|
1.0 1 c3a c3a c4 h1 -5.8888
|
|
1.0 1 c4 c4 c4 c4 -22.0450
|
|
1.0 1 c4 c4 c4 h1 -16.1640
|
|
1.0 1 h1 c4 c4 h1 -12.5640
|
|
1.0 3 c3a c3a c3a o2 -21.0247
|
|
1.0 3 h1 c3a c3a o2 4.2296
|
|
1.0 3 c3a c3a o2 h1 -4.6072
|
|
1.0 3 c4 c4 c4 o2 -29.0420
|
|
1.0 3 h1 c4 c4 o2 -20.2006
|
|
1.0 3 o2 c4 c4 o2 -14.0484
|
|
1.0 3 c4 c4 o2 c4 -19.0059
|
|
1.0 3 c4 c4 o2 h1 -12.1038
|
|
1.0 3 h1 c4 o2 c4 -16.4438
|
|
1.0 3 h1 c4 o2 h1 -10.5093
|
|
1.0 4 c4 c4 c4 n2= 0.0000
|
|
1.0 4 h1 c4 c4 n2= -27.5060
|
|
1.0 4 c4 c4 n2= h1 -8.8980
|
|
1.0 4 h1 c4 n2= h1 -9.6280
|
|
1.0 4 h1 c4 p4= c4 -25.5460
|
|
1.0 4 h1 c4 p4= h1 -16.0180
|
|
1.0 4 h1 c4 p4= n2= -19.9340
|
|
1.0 4 h1 n2= p4= c4 -11.1020
|
|
1.0 4 h1 n2= p4= h1 -3.7880
|
|
1.0 6 c3a c3a c3a n3o -34.9681
|
|
1.0 6 h1 c3a c3a n3o 2.1508
|
|
1.0 6 c3a c3a n3o o1= -18.0436
|
|
1.0 6 h1 c4 n3o o1= -16.2615
|
|
1.0 7 o1= c3' n3m c3' -3.3556
|
|
1.0 7 c4 c4 o2 c3' -15.7082
|
|
1.0 7 h1 c4 o2 c3' -13.1500
|
|
1.0 7 c4 c3' o2 c4 -12.2070
|
|
1.0 7 o1= c3' o2 c4 -32.9368
|
|
1.0 7 o1= c3' c4 h1 -23.1923
|
|
1.0 7 o2 c3' c4 h1 -13.9734
|
|
1.0 10 c4 si4 c4 h1 -17.5802
|
|
1.0 10 h1 si4 c4 h1 -12.9341
|
|
1.0 10 h1 c4 si4 si4 -13.3679
|
|
1.0 10 c4 si4 si4 h1 -16.9141
|
|
1.0 10 h1 si4 si4 h1 -10.8232
|
|
1.0 10 h1 si4 si4 si4 -12.2900
|
|
|
|
|
|
#nonbond(9-6) compass
|
|
|
|
> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
|
|
> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
|
|
>
|
|
> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
|
|
> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
|
|
|
|
@combination sixth-power
|
|
@type r-eps
|
|
|
|
!Ver Ref I r eps
|
|
!---- --- ---- --------- ---------
|
|
1.0 1 c3a 3.9150 0.0680
|
|
1.0 1 c4 3.8540 0.0620
|
|
1.0 1 c43 3.8540 0.0400
|
|
1.0 1 c44 3.8540 0.0200
|
|
1.0 1 h1 2.8780 0.0230
|
|
1.0 2 o2z 3.3000 0.0800
|
|
1.0 2 si4 4.4050 0.1980
|
|
1.0 2 si4c 4.2900 0.1310
|
|
1.0 3 c4o 3.8150 0.0680
|
|
1.0 3 h1o 1.0870 0.0080
|
|
1.0 3 o2 3.3000 0.0800
|
|
1.0 3 o2e 3.3000 0.1200
|
|
1.0 3 o2h 3.5800 0.0960
|
|
1.0 4 n2= 3.8300 0.0960
|
|
1.0 4 p4= 4.2950 0.0650
|
|
1.0 5 he 2.9000 0.0050
|
|
1.0 5 ne 3.2000 0.0550
|
|
1.0 5 ar 3.8800 0.2000
|
|
1.0 5 kr 4.3000 0.2800
|
|
1.0 5 xe 4.2600 0.3900
|
|
1.0 5 h1h 1.4210 0.0216
|
|
1.0 5 n1n 3.8008 0.0598
|
|
1.0 5 c1o 4.0120 0.0530
|
|
1.0 5 o1o 3.4758 0.0780
|
|
1.0 5 o1c 3.6020 0.0850
|
|
1.0 5 n1o 3.4600 0.1280
|
|
1.0 5 o1n 3.3000 0.1560
|
|
1.0 5 c2= 3.9150 0.0680
|
|
1.0 5 s2= 4.0470 0.1250
|
|
1.0 5 n2o 3.5290 0.3330
|
|
1.0 5 o1= 3.4300 0.1920
|
|
1.0 5 o1=* 3.3600 0.0670
|
|
1.0 5 s1= 4.0070 0.3130
|
|
1.0 6 n3o 3.7600 0.0480
|
|
1.0 6 o12 3.4000 0.0480
|
|
1.0 6 o2n 3.6500 0.2000
|
|
1.0 7 c3' 3.9000 0.0640
|
|
1.0 7 n3m 3.7200 0.1500
|
|
1.0 7 o2s 3.3000 0.0960
|
|
1.1 8 c4o 3.8700 0.0748
|
|
1.1 8 c41o 3.8700 0.1080
|
|
1.1 8 c43o 3.6700 0.0498
|
|
1.0 9 c4z 3.6500 0.0800
|
|
1.0 9 n1z 3.5200 0.0850
|
|
1.0 9 n2t 3.3000 0.0500
|
|
1.0 9 n2z 3.4000 0.1200
|
|
|
|
|
|
#bond_increments compass
|
|
|
|
!Ver Ref I J DeltaIJ DeltaJI
|
|
!---- --- ---- ---- ------- -------
|
|
1.0 1 c3a c3a 0.0000 0.0000
|
|
1.0 1 c3a c4 0.0000 0.0000
|
|
1.0 1 c3a h1 -0.1268 0.1268
|
|
1.0 1 c4 c4 0.0000 0.0000
|
|
1.0 1 c4 h1 -0.0530 0.0530
|
|
1.0 2 o2z si4 -0.2225 0.2225
|
|
1.0 3 c3a o2e 0.0420 -0.0420
|
|
1.0 3 c3a o2h 0.0420 -0.0420
|
|
1.0 3 c4 o2e 0.1600 -0.1600
|
|
1.0 3 c4 o2h 0.1600 -0.1600
|
|
1.0 3 h1 o2 0.4200 -0.4200
|
|
1.0 3 h1 o2h 0.4200 -0.4200
|
|
1.0 4 c3a n2= 0.1990 -0.1990
|
|
1.0 4 c3a p4= -0.0600 0.0600
|
|
1.0 4 c4 n2= 0.3450 -0.3450
|
|
1.0 4 c4 p4= -0.0500 0.0500
|
|
1.0 4 cl1p p4= -0.1200 0.1200
|
|
1.0 4 f1p p4= -0.1800 0.1800
|
|
1.0 4 h1 n2= 0.3280 -0.3280
|
|
1.0 4 h1 p4= -0.0500 0.0500
|
|
1.0 4 n2= n2= 0.0000 0.0000
|
|
1.0 4 n2= n3 0.0250 -0.0250
|
|
1.0 4 n2= o2 -0.0430 0.0430
|
|
1.0 4 n2= p4= -0.3500 0.3500
|
|
1.0 4 n3 p4= -0.1200 0.1200
|
|
1.0 4 o2 p4= -0.1400 0.1400
|
|
1.0 5 c1o o1c -0.0203 0.0203
|
|
1.0 5 c2= o1= 0.4000 -0.4000
|
|
1.0 5 c2= s1= 0.0258 -0.0258
|
|
1.0 5 n2o o1= 0.0730 -0.0730
|
|
1.0 5 h1h h1h 0.0000 0.0000
|
|
1.0 5 n1n n1n 0.0000 0.0000
|
|
1.0 5 n1o o1n 0.0288 -0.0288
|
|
1.0 5 o1= s2= -0.2351 0.2351
|
|
1.0 5 o1o o1o 0.0000 0.0000
|
|
1.0 6 c3a n3o 0.2390 -0.2390
|
|
1.0 6 c4 n3o 0.2100 -0.2100
|
|
1.0 6 c4 o2n 0.3170 -0.3170
|
|
1.0 6 h1 n3o 0.1880 -0.1880
|
|
1.0 6 n3o o1= 0.4280 -0.4280
|
|
1.0 6 n3o o2n 0.0010 -0.0010
|
|
1.0 7 c3' o2e 0.1120 -0.1120
|
|
1.0 7 c3' c4 0.0000 0.0000
|
|
1.0 7 c3' o1= 0.4500 -0.4500
|
|
1.0 7 c3' c3a 0.0350 -0.0350
|
|
1.0 7 c3' n3m 0.0000 0.0000
|
|
1.0 7 c3a n3m 0.0950 -0.0950
|
|
1.1 8 h1 o2h 0.4100 -0.4100
|
|
1.0 9 n2z c4 -0.3110 0.3110
|
|
1.0 9 n2z h1 -0.3350 0.3350
|
|
1.0 9 n2t n1t 0.3860 -0.3860
|
|
1.0 9 n2t n2z 0.2470 -0.2470
|
|
1.0 10 c3a si4 -0.1170 0.1170
|
|
1.0 10 c4 si4 -0.1350 0.1350
|
|
1.0 10 h1 si4 -0.1260 0.1260
|
|
|
|
#templates compass
|
|
|
|
type: ?
|
|
! anything
|
|
template: (>*)
|
|
end_type
|
|
|
|
type: ar
|
|
! Argon atom
|
|
template: (>Ar)
|
|
end_type
|
|
|
|
type:c1o
|
|
! Carbon in CO
|
|
template: [>C[~O]]
|
|
end_type
|
|
|
|
type:c2=
|
|
! Carbon in =C= (e.g. CO2, CS2)
|
|
template: [>C[~*][~*]]
|
|
end_type
|
|
|
|
type:c3'
|
|
! Carbonyl carbon [one polar substituent such as O,N]
|
|
! e.g. amide, acid and ester
|
|
template: (>C (~O) (~*) (~*))
|
|
atom_test:1
|
|
hybridization:sp2
|
|
end_test
|
|
atom_test:3
|
|
allowed_elements: C, H
|
|
end_test
|
|
atom_test:4
|
|
allowed_elements: O, N
|
|
end_test
|
|
end_type
|
|
|
|
type:c3a
|
|
! SP2 aromatic carbon
|
|
template:(>C(~*)(~*)(~*))
|
|
atom_test:1
|
|
hybridization: SP2
|
|
aromaticity:AROMATIC
|
|
end_test
|
|
end_type
|
|
|
|
type:c3a
|
|
! Transferred from pcff - may not be required.
|
|
! This is used for aromatic carbons that fail the aromaticity test because
|
|
! the current ring checker is too lame to figure on a ring with more than
|
|
! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
|
|
! with the above 'c3a' definition. This can be removed when the ring checker
|
|
! is made more robust.
|
|
template: [>C(-*)(:*)(:*)]
|
|
atom_test:1
|
|
hybridization:SP2
|
|
aromaticity:NON_AROMATIC
|
|
end_test
|
|
end_type
|
|
|
|
type:c4
|
|
! generic SP3 carbon
|
|
template: (>C(-*)(-*)(-*)(-*))
|
|
atom_test:1
|
|
hybridization:SP3
|
|
end_test
|
|
end_type
|
|
|
|
type:c41o
|
|
! Carbon, sp3, in methanol (and dimethyl ether?)
|
|
template: [>C(-O(-*))(-H)(-H)(-H)]
|
|
atom_test:1
|
|
hybridization:SP3
|
|
end_test
|
|
atom_test:3
|
|
allowed_elements:C,H
|
|
end_type
|
|
|
|
type: c43
|
|
! sp3 carbon with 1 h and 3 heavy atoms
|
|
template: (>C(-H)(-*)(-*)(-*))
|
|
atom_test:1
|
|
hybridization:SP3
|
|
atom_test:3
|
|
disallowed_elements:H
|
|
atom_test:4
|
|
disallowed_elements:H
|
|
atom_test:5
|
|
disallowed_elements:H
|
|
end_test
|
|
end_type
|
|
|
|
type:c43o
|
|
! Carbon, sp3, in secondary alcohols
|
|
template: [>C(-O(-H))(-H)(-C)(-C)]
|
|
atom_test:1
|
|
hybridization:SP3
|
|
end_test
|
|
end_type
|
|
|
|
type: c44
|
|
! sp3 carbon with four heavy atoms attached
|
|
template: (>C(-*)(-*)(-*)(-*))
|
|
atom_test:1
|
|
hybridization:SP3
|
|
atom_test:2
|
|
disallowed_elements:H
|
|
atom_test:3
|
|
disallowed_elements:H
|
|
atom_test:4
|
|
disallowed_elements:H
|
|
atom_test:5
|
|
disallowed_elements:H
|
|
end_test
|
|
end_type
|
|
|
|
type: c4o
|
|
! alpha carbon (e.g. alpha to oxygen in ethers and alcohols)
|
|
template: (>C(-O)(-*)(-*)(-*))
|
|
atom_test:1
|
|
hybridization:SP3
|
|
end_test
|
|
end_type
|
|
|
|
type: c4z
|
|
! Carbon, sp3, bonded to -N3 (azides)
|
|
template: (>C(-N(~N(~N)))(-*)(-*)(-*))
|
|
atom_test:1
|
|
hybridization:SP3
|
|
end_test
|
|
end_type
|
|
|
|
type:h1
|
|
! nonpolar hydrogen
|
|
template: (>H (-*) )
|
|
atom_test:2
|
|
allowed_elements:C,Si
|
|
end_test
|
|
end_type
|
|
|
|
type:h1h
|
|
! Hydrogen in H2
|
|
template: [>H[-H]]
|
|
end_type
|
|
|
|
type:h1o
|
|
! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff)
|
|
template: (>H(-*))
|
|
atom_test:2
|
|
allowed_elements:O,N,F
|
|
end_test
|
|
end_type
|
|
|
|
type: he
|
|
! Helium atom
|
|
template: (>He)
|
|
end_type
|
|
|
|
type: kr
|
|
! Krypton atom
|
|
template: (>Kr)
|
|
end_type
|
|
|
|
type:n1n
|
|
! Nitrogen in N2
|
|
template: [>N[~N]]
|
|
end_type
|
|
|
|
type:n1o
|
|
! Nitrogen in NO
|
|
template: [>N[~O]]
|
|
end_type
|
|
|
|
type:n1z
|
|
! Nitrogen, terminal atom in -N3
|
|
template: [>N[~N[~N(~*)]]]
|
|
end_type
|
|
|
|
type:n2=
|
|
! Nitrogen (in phosphazenes, or generic???)
|
|
template: [>N(~*)(~*)]
|
|
end_type
|
|
|
|
type:n2o
|
|
! Nitrogen in NO2
|
|
template: [>N[~O][~O]]
|
|
end_type
|
|
|
|
type:n2t
|
|
! Nitrogen, central atom in -N3
|
|
template: [>N[~N][~N(~*)]]
|
|
end_type
|
|
|
|
type:n2z
|
|
! Nitrogen, first atom in -N3
|
|
template: (>N[~N[~N]](~*))
|
|
end_type
|
|
|
|
type: n3m
|
|
! sp3 nitrogen in amides without hydrogen
|
|
template: (>N(-C[=O])(-C)(-C))
|
|
atom_test:1
|
|
hybridization:SP3
|
|
end_test
|
|
end_type
|
|
|
|
type: n3o
|
|
! Nitrogen in nitro group
|
|
template: (>N[~O][~O](~O(~C)))
|
|
end_type
|
|
|
|
type: ne
|
|
! Neon atom
|
|
template: (>Ne)
|
|
end_type
|
|
|
|
type:o1=
|
|
! Oxygen in NO2 and SO2 [and carbonyl]
|
|
template: (>O(~*))
|
|
atom_test:2
|
|
allowed_elements:N,S,C
|
|
end_test
|
|
end_type
|
|
|
|
type:o1=*
|
|
! Oxygen in CO2
|
|
template: [>O[~C[~O]]]
|
|
end_type
|
|
|
|
type:o12
|
|
! Oxygen in nitro group -NO2
|
|
template: [>O[~N[~O](~*)]]
|
|
end_type
|
|
|
|
type:o1c
|
|
! Oxygen in CO
|
|
template: [>O[~C]]
|
|
end_type
|
|
|
|
type:o1n
|
|
! Oxygen in NO
|
|
template: [>O[~N]]
|
|
end_type
|
|
|
|
type:o1o
|
|
! Oxygen in O2
|
|
template: [>O[~O]]
|
|
end_type
|
|
|
|
type:o2
|
|
! Generic oxygen with two bonds attached
|
|
template: [>O(~*)(~*)]
|
|
end_type
|
|
|
|
type:o2e
|
|
! Ether oxygen
|
|
template: [>O(-C)(-C)]
|
|
atom_test: 1
|
|
aromaticity:NON_AROMATIC
|
|
end_test
|
|
end_type
|
|
|
|
type:o2h
|
|
! Hydroxyl oxygen
|
|
template: (>O[-H](~*))
|
|
end_type
|
|
|
|
type:o2n
|
|
! Oxygen in nitrates
|
|
template: (>O[~N[~O][~O]](~C))
|
|
end_type
|
|
|
|
type:o2s
|
|
! Ester oxygen
|
|
template: (>O[~C[~O](~*)](~C))
|
|
end_type
|
|
|
|
type: o2z
|
|
! Oxygen in siloxanes and zeolites
|
|
template: (>O(-Si)(-*) )
|
|
atom_test: 3
|
|
allowed_elements: Si, H
|
|
end_test
|
|
end_type
|
|
|
|
type: p4=
|
|
! Phosphorous [in phosphazenes]
|
|
template: (>P(~*)(~*)(~*)(~*))
|
|
end_type
|
|
|
|
type:s1=
|
|
! Sulfur in CS2
|
|
template: [>S[~C[~S]]]
|
|
end_type
|
|
|
|
type:s2=
|
|
! Sulfur in SO2
|
|
template: [>S[~O][~O]]
|
|
end_type
|
|
|
|
type: si4
|
|
! Generic silicon with four bonds attached
|
|
template: (>Si(-*)(-*)(-*)(-*))
|
|
end_type
|
|
|
|
type: si4c
|
|
! A subset of si4, non-hydrogen atom attached [siloxanes??]
|
|
template: (>Si(-O)(-*)(-*)(-*))
|
|
atom_test: 3
|
|
allowed_elements: O, C
|
|
end_test
|
|
atom_test: 4
|
|
allowed_elements: O, C
|
|
end_test
|
|
atom_test: 5
|
|
allowed_elements: O, C
|
|
end_test
|
|
end_type
|
|
|
|
type: xe
|
|
! Xenon atom
|
|
template: (>Xe)
|
|
end_type
|
|
|
|
precedence:
|
|
(?
|
|
(ar)
|
|
(c1o)
|
|
(c2=)
|
|
(c3a) (c3')
|
|
(c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) )
|
|
(h1) (h1h) (h1o)
|
|
(he)
|
|
(kr)
|
|
(n1n) (n1o) (n1z)
|
|
(n2= (n2o) (n2t) (n2z) )
|
|
(n3m) (n3o)
|
|
(ne)
|
|
(o1= (o1=*) (o12) (o1c) (o1n) ) (o1o)
|
|
(o2 (o2e(o2s)) (o2h) (o2n) (o2z) )
|
|
(p4=)
|
|
(s1=)
|
|
(s2=)
|
|
(si4 (si4c) )
|
|
(xe)
|
|
)
|
|
end_precedence
|
|
|
|
|
|
|
|
#reference 1
|
|
@Author tester
|
|
@Date 01-Jun-09
|
|
Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998)
|
|
|
|
This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that
|
|
we neither support this version, nor make any warranty as to the correctness of the parameters.
|
|
We have checked the numbers against the literature, but of course there may still be errors,
|
|
including errors of interpretation. Also, the current version of COMPASS may well be different
|
|
that that originally published.
|
|
|
|
If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com
|
|
|
|
#reference 2
|
|
@Author tester
|
|
@Date 27-Jun-09
|
|
Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z)
|
|
|
|
#reference 3
|
|
@Author tester
|
|
@Date 27-Jun-09
|
|
Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997)
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#reference 4
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@Author tester
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@Date 30-Jun-09
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Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998)
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#reference 5
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@Author tester
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@Date 28-Jun-09
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Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000)
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#reference 6
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@Author tester
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@Date 29-Jun-09
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Parameters for nitrate esters from JPC B104, 2477-89 (2000)
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#reference 7
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@Author tester
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@Date 30-Jun-09
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Parameters for Ultem (imides) from Polymer 43, 599-607 (2002)
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#reference 8
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@Author tester
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@Date 30-Jun-09
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Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004)
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#reference 9
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@Author tester
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@Date 30-Jun-09
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Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004)
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#reference 10
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@Author tester
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@Date 02-Jul-09
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Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff)
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