mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7062 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
6d849fea0e
commit
789f069c2b
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@ -29,6 +29,7 @@ colloid: big colloid particles in a small particle solvent, 2d system
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comb: models using the COMB potential
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crack: crack propagation in a 2d solid
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dipole: point dipolar particles, 2d system
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dreiding: methanol via Dreiding FF
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eim: NaCl using the EIM potential
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ellipse: ellipsoidal particles in spherical solvent, 2d system
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flow: Couette and Poiseuille flow in a 2d channel
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@ -0,0 +1,5 @@
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The LAMMPS input script and data file were built to
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match the Cerius Dreiding files included
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in this directory (ch3oh.box.*) so that you
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can compare LAMMPS output to a Dreiding implementation
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in the Cerius code.
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@ -0,0 +1,780 @@
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XTLGRF 200
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DESCRP Model6
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REMARK BGF file created by Cerius2
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FORCEFIELD DREIDING
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PERIOD 111
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AXES ZYX
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SGNAME P 1 1 1
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CRYSTX 19.99689 19.12816 19.46971 90.00000 90.00000 90.00000
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CELLS -1 1 -1 1 -1 1
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FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5, i3,i2,1x,f8.5)
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HETATM 1 C1 RES A 444 9.75768 9.43603 9.44978 C_3 4 0 0.03193
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HETATM 2 O2 RES A 444 9.07001 9.89252 10.61030 O_3 2 2 -0.39965
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HETATM 3 H3 RES A 444 9.56169 8.37372 9.30573 H_ 1 0 0.05269
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HETATM 4 H4 RES A 444 9.40633 9.98872 8.57739 H_ 1 0 0.05269
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HETATM 5 H5 RES A 444 10.83081 9.58873 9.56849 H_ 1 0 0.05269
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HETATM 6 H6 RES A 444 9.28861 10.84826 10.67569 H___A 1 0 0.20964
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HETATM 7 C7 RES A 444 7.87790 6.57305 4.37926 C_3 4 0 0.03193
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HETATM 8 O8 RES A 444 9.21046 6.55811 3.88167 O_3 2 2 -0.39965
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HETATM 9 H9 RES A 444 7.42565 7.54437 4.17519 H_ 1 0 0.05269
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HETATM 10 H10 RES A 444 7.28908 5.79550 3.89029 H_ 1 0 0.05269
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HETATM 11 H11 RES A 444 7.88159 6.39628 5.45605 H_ 1 0 0.05269
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HETATM 12 H12 RES A 444 9.55621 5.66386 4.09964 H___A 1 0 0.20964
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HETATM 13 C13 RES A 444 19.38728 8.01844 0.29841 C_3 4 0 0.03193
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HETATM 14 O14 RES A 444 18.30059 8.67235 0.94403 O_3 2 2 -0.39965
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HETATM 15 H15 RES A 444 20.09420 7.66052 1.04704 H_ 1 0 0.05269
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HETATM 16 H16 RES A 444 19.01558 7.17130 -0.27928 H_ 1 0 0.05269
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HETATM 17 H17 RES A 444 19.89453 8.71684 -0.36839 H_ 1 0 0.05269
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HETATM 18 H18 RES A 444 17.72537 8.98355 0.21436 H___A 1 0 0.20964
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HETATM 19 C19 RES A 444 3.43963 14.29741 12.62221 C_3 4 0 0.03193
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HETATM 20 O20 RES A 444 3.07671 15.61822 12.23631 O_3 2 2 -0.39965
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HETATM 21 H21 RES A 444 4.27302 14.34187 13.32349 H_ 1 0 0.05269
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HETATM 22 H22 RES A 444 2.59308 13.81008 13.10508 H_ 1 0 0.05269
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HETATM 23 H23 RES A 444 3.73991 13.72415 11.74356 H_ 1 0 0.05269
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HETATM 24 H24 RES A 444 2.32966 15.52033 11.61130 H___A 1 0 0.20964
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HETATM 25 C25 RES A 444 16.06751 17.84957 14.39706 C_3 4 0 0.03193
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HETATM 26 O26 RES A 444 15.98970 19.07282 15.11734 O_3 2 2 -0.39965
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HETATM 27 H27 RES A 444 16.77526 17.18402 14.89204 H_ 1 0 0.05269
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HETATM 28 H28 RES A 444 15.08510 17.37867 14.36938 H_ 1 0 0.05269
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HETATM 29 H29 RES A 444 16.40684 18.04085 13.37809 H_ 1 0 0.05269
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HETATM 30 H30 RES A 444 15.35997 19.62900 14.61094 H___A 1 0 0.20964
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HETATM 31 C31 RES A 444 5.61540 13.90261 0.28024 C_3 4 0 0.03193
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HETATM 32 O32 RES A 444 6.96329 14.33980 0.39819 O_3 2 2 -0.39965
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HETATM 33 H33 RES A 444 5.39381 13.18200 1.06831 H_ 1 0 0.05269
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HETATM 34 H34 RES A 444 4.93854 14.75467 0.36989 H_ 1 0 0.05269
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HETATM 35 H35 RES A 444 5.46825 13.42632 -0.68848 H_ 1 0 0.05269
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HETATM 36 H36 RES A 444 7.08381 14.99923 -0.31851 H___A 1 0 0.20964
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HETATM 37 C37 RES A 444 10.38444 13.74977 1.74423 C_3 4 0 0.03193
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HETATM 38 O38 RES A 444 10.34865 13.00890 2.96031 O_3 2 2 -0.39965
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HETATM 39 H39 RES A 444 11.31498 14.30998 1.68756 H_ 1 0 0.05269
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HETATM 40 H40 RES A 444 10.32135 13.06875 0.89580 H_ 1 0 0.05269
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HETATM 41 H41 RES A 444 9.54190 14.44190 1.71309 H_ 1 0 0.05269
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HETATM 42 H42 RES A 444 9.45315 12.60486 2.98815 H___A 1 0 0.20964
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HETATM 43 C43 RES A 444 2.71877 -0.19852 13.91482 C_3 4 0 0.03193
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HETATM 44 O44 RES A 444 2.55981 1.00656 13.16980 O_3 2 2 -0.39965
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HETATM 45 H45 RES A 444 3.42887 -0.85053 13.40421 H_ 1 0 0.05269
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HETATM 46 H46 RES A 444 3.09835 0.02977 14.91227 H_ 1 0 0.05269
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HETATM 47 H47 RES A 444 1.76062 -0.71177 13.99933 H_ 1 0 0.05269
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HETATM 48 H48 RES A 444 1.92580 1.55260 13.68058 H___A 1 0 0.20964
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HETATM 49 C49 RES A 444 12.86271 12.87291 9.10254 C_3 4 0 0.03193
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HETATM 50 O50 RES A 444 12.72964 12.19590 7.85730 O_3 2 2 -0.39965
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HETATM 51 H51 RES A 444 11.91715 12.83126 9.64447 H_ 1 0 0.05269
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HETATM 52 H52 RES A 444 13.63913 12.39659 9.70188 H_ 1 0 0.05269
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HETATM 53 H53 RES A 444 13.12955 13.91577 8.92585 H_ 1 0 0.05269
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HETATM 54 H54 RES A 444 13.60640 12.28637 7.42000 H___A 1 0 0.20964
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HETATM 55 C55 RES A 444 0.91345 1.84436 7.21758 C_3 4 0 0.03193
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HETATM 56 O56 RES A 444 0.16704 0.83109 7.88260 O_3 2 2 -0.39965
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HETATM 57 H57 RES A 444 1.73149 1.39473 6.65448 H_ 1 0 0.05269
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HETATM 58 H58 RES A 444 0.25949 2.38287 6.53090 H_ 1 0 0.05269
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HETATM 59 H59 RES A 444 1.31674 2.54212 7.95173 H_ 1 0 0.05269
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HETATM 60 H60 RES A 444 0.79209 0.41480 8.51642 H___A 1 0 0.20964
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HETATM 61 C61 RES A 444 3.28235 16.40235 6.34784 C_3 4 0 0.03193
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HETATM 62 O62 RES A 444 4.40446 15.86811 5.64397 O_3 2 2 -0.39965
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HETATM 63 H63 RES A 444 3.52775 16.47384 7.40940 H_ 1 0 0.05269
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HETATM 64 H64 RES A 444 3.04852 17.39543 5.96551 H_ 1 0 0.05269
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HETATM 65 H65 RES A 444 2.41989 15.75077 6.22278 H_ 1 0 0.05269
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HETATM 66 H66 RES A 444 4.15040 15.88018 4.69552 H___A 1 0 0.20964
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HETATM 67 C67 RES A 444 14.28685 11.84833 2.69644 C_3 4 0 0.03193
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HETATM 68 O68 RES A 444 14.47540 12.00775 4.09802 O_3 2 2 -0.39965
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HETATM 69 H69 RES A 444 15.22519 11.52503 2.24449 H_ 1 0 0.05269
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HETATM 70 H70 RES A 444 13.51978 11.09713 2.50925 H_ 1 0 0.05269
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HETATM 71 H71 RES A 444 13.98187 12.79680 2.25228 H_ 1 0 0.05269
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HETATM 72 H72 RES A 444 13.60420 12.29868 4.44979 H___A 1 0 0.20964
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HETATM 73 C73 RES A 444 3.74650 0.37490 9.28202 C_3 4 0 0.03193
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HETATM 74 O74 RES A 444 4.68624 1.26369 8.68537 O_3 2 2 -0.39965
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HETATM 75 H75 RES A 444 4.28178 -0.38700 9.84868 H_ 1 0 0.05269
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HETATM 76 H76 RES A 444 3.08874 0.92642 9.95440 H_ 1 0 0.05269
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HETATM 77 H77 RES A 444 3.15691 -0.10643 8.50276 H_ 1 0 0.05269
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HETATM 78 H78 RES A 444 4.15269 1.92251 8.18619 H___A 1 0 0.20964
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HETATM 79 C79 RES A 444 17.93191 1.98830 17.28592 C_3 4 0 0.03193
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HETATM 80 O80 RES A 444 16.68990 1.36769 17.60090 O_3 2 2 -0.39965
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HETATM 81 H81 RES A 444 18.23740 2.63433 18.10865 H_ 1 0 0.05269
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HETATM 82 H82 RES A 444 18.69345 1.22519 17.12938 H_ 1 0 0.05269
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HETATM 83 H83 RES A 444 17.82727 2.59026 16.38313 H_ 1 0 0.05269
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HETATM 84 H84 RES A 444 16.45659 0.83462 16.81232 H___A 1 0 0.20964
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HETATM 85 C85 RES A 444 4.61466 10.52979 17.10957 C_3 4 0 0.03193
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HETATM 86 O86 RES A 444 3.62035 11.42538 17.60198 O_3 2 2 -0.39965
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HETATM 87 H87 RES A 444 5.60177 10.98718 17.19552 H_ 1 0 0.05269
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HETATM 88 H88 RES A 444 4.60514 9.60666 17.68872 H_ 1 0 0.05269
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HETATM 89 H89 RES A 444 4.42040 10.30112 16.06086 H_ 1 0 0.05269
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HETATM 90 H90 RES A 444 2.76200 10.96432 17.46823 H___A 1 0 0.20964
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HETATM 91 C91 RES A 444 4.21479 2.76452 1.93621 C_3 4 0 0.03193
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HETATM 92 O92 RES A 444 3.45640 2.43822 3.09183 O_3 2 2 -0.39965
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HETATM 93 H93 RES A 444 5.15561 3.22498 2.23935 H_ 1 0 0.05269
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HETATM 94 H94 RES A 444 4.42333 1.85922 1.36296 H_ 1 0 0.05269
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HETATM 95 H95 RES A 444 3.65868 3.46500 1.31342 H_ 1 0 0.05269
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HETATM 96 H96 RES A 444 2.68968 1.92747 2.75853 H___A 1 0 0.20964
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HETATM 97 C97 RES A 444 2.10781 10.76856 1.36312 C_3 4 0 0.03193
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HETATM 98 O98 RES A 444 0.80698 11.27394 1.07892 O_3 2 2 -0.39965
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HETATM 99 H99 RES A 444 2.85114 11.53660 1.14272 H_ 1 0 0.05269
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HETATM 100 H100 RES A 444 2.17873 10.49350 2.41651 H_ 1 0 0.05269
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HETATM 101 H101 RES A 444 2.31220 9.89096 0.74802 H_ 1 0 0.05269
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HETATM 102 H102 RES A 444 0.18009 10.55168 1.30975 H___A 1 0 0.20964
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HETATM 103 C103 RES A 444 16.26093 8.92927 6.57643 C_3 4 0 0.03193
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HETATM 104 O104 RES A 444 15.77968 8.06983 7.60177 O_3 2 2 -0.39965
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HETATM 105 H105 RES A 444 17.30509 9.17300 6.76897 H_ 1 0 0.05269
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HETATM 106 H106 RES A 444 16.18069 8.42876 5.61195 H_ 1 0 0.05269
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HETATM 107 H107 RES A 444 15.67380 9.84869 6.55835 H_ 1 0 0.05269
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HETATM 108 H108 RES A 444 14.84042 7.91008 7.37720 H___A 1 0 0.20964
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HETATM 109 C109 RES A 444 17.80004 2.06792 1.87371 C_3 4 0 0.03193
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HETATM 110 O110 RES A 444 18.48862 0.99081 1.24012 O_3 2 2 -0.39965
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HETATM 111 H111 RES A 444 18.23871 2.25534 2.85453 H_ 1 0 0.05269
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HETATM 112 H112 RES A 444 17.87937 2.96817 1.26859 H_ 1 0 0.05269
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HETATM 113 H113 RES A 444 16.74643 1.80633 1.99693 H_ 1 0 0.05269
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HETATM 114 H114 RES A 444 18.02202 0.85350 0.38356 H___A 1 0 0.20964
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HETATM 115 C115 RES A 444 13.75521 14.57173 15.42181 C_3 4 0 0.03193
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HETATM 116 O116 RES A 444 12.73183 15.48504 15.80455 O_3 2 2 -0.39965
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HETATM 117 H117 RES A 444 14.51862 14.53760 16.20019 H_ 1 0 0.05269
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HETATM 118 H118 RES A 444 13.33164 13.57618 15.29114 H_ 1 0 0.05269
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HETATM 119 H119 RES A 444 14.21175 14.89091 14.48437 H_ 1 0 0.05269
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HETATM 120 H120 RES A 444 12.11746 15.52768 15.03694 H___A 1 0 0.20964
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HETATM 121 C121 RES A 444 6.22569 16.46321 11.49168 C_3 4 0 0.03193
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HETATM 122 O122 RES A 444 7.37834 15.65849 11.27192 O_3 2 2 -0.39965
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HETATM 123 H123 RES A 444 6.47325 17.50688 11.31115 H_ 1 0 0.05269
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HETATM 124 H124 RES A 444 5.42639 16.16714 10.80967 H_ 1 0 0.05269
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HETATM 125 H125 RES A 444 5.88670 16.35324 12.52283 H_ 1 0 0.05269
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HETATM 126 H126 RES A 444 7.09224 14.73066 11.41776 H___A 1 0 0.20964
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HETATM 127 C127 RES A 444 20.01012 9.33317 4.86657 C_3 4 0 0.03193
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HETATM 128 O128 RES A 444 19.63827 8.14994 5.56401 O_3 2 2 -0.39965
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HETATM 129 H129 RES A 444 20.82510 9.82112 5.40128 H_ 1 0 0.05269
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HETATM 130 H130 RES A 444 20.34186 9.07963 3.85908 H_ 1 0 0.05269
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HETATM 131 H131 RES A 444 19.16051 10.01349 4.80673 H_ 1 0 0.05269
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HETATM 132 H132 RES A 444 18.86130 7.79949 5.07585 H___A 1 0 0.20964
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HETATM 133 C133 RES A 444 5.99486 1.97634 5.72513 C_3 4 0 0.03193
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HETATM 134 O134 RES A 444 6.74021 3.13466 6.08586 O_3 2 2 -0.39965
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HETATM 135 H135 RES A 444 4.92875 2.19578 5.79288 H_ 1 0 0.05269
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HETATM 136 H136 RES A 444 6.23376 1.68432 4.70221 H_ 1 0 0.05269
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HETATM 137 H137 RES A 444 6.23815 1.15441 6.40034 H_ 1 0 0.05269
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HETATM 138 H138 RES A 444 7.67684 2.83917 6.07790 H___A 1 0 0.20964
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HETATM 139 C139 RES A 444 13.03835 7.12913 5.28770 C_3 4 0 0.03193
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HETATM 140 O140 RES A 444 13.02644 7.55487 6.64544 O_3 2 2 -0.39965
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HETATM 141 H141 RES A 444 12.06949 6.70203 5.02747 H_ 1 0 0.05269
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HETATM 142 H142 RES A 444 13.24117 7.98172 4.63978 H_ 1 0 0.05269
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HETATM 143 H143 RES A 444 13.81531 6.37647 5.14697 H_ 1 0 0.05269
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HETATM 144 H144 RES A 444 12.38966 8.29858 6.65964 H___A 1 0 0.20964
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HETATM 145 C145 RES A 444 10.64649 1.42163 6.99575 C_3 4 0 0.03193
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HETATM 146 O146 RES A 444 11.32932 1.55767 8.23581 O_3 2 2 -0.39965
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HETATM 147 H147 RES A 444 9.77461 0.78340 7.13967 H_ 1 0 0.05269
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HETATM 148 H148 RES A 444 10.32031 2.40213 6.64261 H_ 1 0 0.05269
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HETATM 149 H149 RES A 444 11.30461 0.96891 6.25436 H_ 1 0 0.05269
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HETATM 150 H150 RES A 444 12.13048 2.09412 8.04749 H___A 1 0 0.20964
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HETATM 151 C151 RES A 444 7.70974 10.56643 0.43745 C_3 4 0 0.03193
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HETATM 152 O152 RES A 444 6.69643 10.25499 1.38817 O_3 2 2 -0.39965
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HETATM 153 H153 RES A 444 8.59868 10.91732 0.96199 H_ 1 0 0.05269
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HETATM 154 H154 RES A 444 7.96121 9.67471 -0.13665 H_ 1 0 0.05269
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HETATM 155 H155 RES A 444 7.36428 11.34806 -0.24011 H_ 1 0 0.05269
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HETATM 156 H156 RES A 444 5.94241 9.89154 0.87302 H___A 1 0 0.20964
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HETATM 157 C157 RES A 444 12.78344 1.18067 14.16301 C_3 4 0 0.03193
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HETATM 158 O158 RES A 444 14.01647 1.62010 13.60417 O_3 2 2 -0.39965
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HETATM 159 H159 RES A 444 12.98217 0.47776 14.97222 H_ 1 0 0.05269
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HETATM 160 H160 RES A 444 12.23227 2.03435 14.55662 H_ 1 0 0.05269
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HETATM 161 H161 RES A 444 12.18352 0.68832 13.39874 H_ 1 0 0.05269
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HETATM 162 H162 RES A 444 13.77530 2.26070 12.89474 H___A 1 0 0.20964
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HETATM 163 C163 RES A 444 16.94139 17.42253 1.05686 C_3 4 0 0.03193
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HETATM 164 O164 RES A 444 16.08424 16.29569 1.04946 O_3 2 2 -0.39965
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HETATM 165 H165 RES A 444 17.18791 17.69368 0.02960 H_ 1 0 0.05269
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HETATM 166 H166 RES A 444 16.43795 18.25970 1.54236 H_ 1 0 0.05269
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||||
HETATM 167 H167 RES A 444 17.85566 17.18021 1.60025 H_ 1 0 0.05269
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||||
HETATM 168 H168 RES A 444 15.85827 16.14412 1.99459 H___A 1 0 0.20964
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||||
HETATM 169 C169 RES A 444 12.48878 18.07306 2.58158 C_3 4 0 0.03193
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||||
HETATM 170 O170 RES A 444 13.76343 18.70451 2.65479 O_3 2 2 -0.39965
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||||
HETATM 171 H171 RES A 444 12.02971 18.30966 1.62310 H_ 1 0 0.05269
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||||
HETATM 172 H172 RES A 444 12.61189 16.99304 2.67149 H_ 1 0 0.05269
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||||
HETATM 173 H173 RES A 444 11.85062 18.43623 3.38623 H_ 1 0 0.05269
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||||
HETATM 174 H174 RES A 444 14.05960 18.54980 3.57438 H___A 1 0 0.20964
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HETATM 175 C175 RES A 444 19.92937 14.32320 3.09954 C_3 4 0 0.03193
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HETATM 176 O176 RES A 444 20.47921 14.98239 4.23349 O_3 2 2 -0.39965
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HETATM 177 H177 RES A 444 19.06424 14.88021 2.74247 H_ 1 0 0.05269
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||||
HETATM 178 H178 RES A 444 20.67424 14.26863 2.30532 H_ 1 0 0.05269
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||||
HETATM 179 H179 RES A 444 19.62003 13.31457 3.37662 H_ 1 0 0.05269
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||||
HETATM 180 H180 RES A 444 21.24382 14.42340 4.50083 H___A 1 0 0.20964
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||||
HETATM 181 C181 RES A 444 10.63009 10.62036 5.48247 C_3 4 0 0.03193
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||||
HETATM 182 O182 RES A 444 11.32080 9.96459 6.53930 O_3 2 2 -0.39965
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HETATM 183 H183 RES A 444 9.97896 9.90801 4.97371 H_ 1 0 0.05269
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HETATM 184 H184 RES A 444 10.02580 11.43533 5.88411 H_ 1 0 0.05269
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HETATM 185 H185 RES A 444 11.34799 11.02578 4.76860 H_ 1 0 0.05269
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HETATM 186 H186 RES A 444 11.85790 10.67095 6.95281 H___A 1 0 0.20964
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HETATM 187 C187 RES A 444 15.65699 9.09727 17.99408 C_3 4 0 0.03193
|
||||
HETATM 188 O188 RES A 444 16.90142 9.78939 17.98916 O_3 2 2 -0.39965
|
||||
HETATM 189 H189 RES A 444 15.04412 9.44428 18.82685 H_ 1 0 0.05269
|
||||
HETATM 190 H190 RES A 444 15.12611 9.28242 17.05809 H_ 1 0 0.05269
|
||||
HETATM 191 H191 RES A 444 15.82887 8.02576 18.10423 H_ 1 0 0.05269
|
||||
HETATM 192 H192 RES A 444 17.40700 9.38003 17.24481 H___A 1 0 0.20964
|
||||
HETATM 193 C193 RES A 444 17.18063 5.09511 5.97377 C_3 4 0 0.03193
|
||||
HETATM 194 O194 RES A 444 17.00699 3.69621 6.16625 O_3 2 2 -0.39965
|
||||
HETATM 195 H195 RES A 444 16.80087 5.38050 4.99222 H_ 1 0 0.05269
|
||||
HETATM 196 H196 RES A 444 16.63290 5.63866 6.74297 H_ 1 0 0.05269
|
||||
HETATM 197 H197 RES A 444 18.23947 5.34654 6.03632 H_ 1 0 0.05269
|
||||
HETATM 198 H198 RES A 444 17.37922 3.51369 7.05728 H___A 1 0 0.20964
|
||||
HETATM 199 C199 RES A 444 9.27176 16.96360 18.60348 C_3 4 0 0.03193
|
||||
HETATM 200 O200 RES A 444 10.16048 17.88001 19.23027 O_3 2 2 -0.39965
|
||||
HETATM 201 H201 RES A 444 8.24372 17.25233 18.82182 H_ 1 0 0.05269
|
||||
HETATM 202 H202 RES A 444 9.42846 16.97594 17.52377 H_ 1 0 0.05269
|
||||
HETATM 203 H203 RES A 444 9.45162 15.95835 18.98512 H_ 1 0 0.05269
|
||||
HETATM 204 H204 RES A 444 11.05433 17.57777 18.98374 H___A 1 0 0.20964
|
||||
HETATM 205 C205 RES A 444 19.02698 11.32629 8.74382 C_3 4 0 0.03193
|
||||
HETATM 206 O206 RES A 444 19.55395 11.57496 7.44476 O_3 2 2 -0.39965
|
||||
HETATM 207 H207 RES A 444 19.84306 11.28874 9.46486 H_ 1 0 0.05269
|
||||
HETATM 208 H208 RES A 444 18.34041 12.12651 9.02172 H_ 1 0 0.05269
|
||||
HETATM 209 H209 RES A 444 18.49941 10.37268 8.75573 H_ 1 0 0.05269
|
||||
HETATM 210 H210 RES A 444 18.77484 11.55877 6.84653 H___A 1 0 0.20964
|
||||
HETATM 211 C211 RES A 444 13.70984 17.91381 18.18096 C_3 4 0 0.03193
|
||||
HETATM 212 O212 RES A 444 12.78082 16.86629 18.42949 O_3 2 2 -0.39965
|
||||
HETATM 213 H213 RES A 444 14.65264 17.49419 17.82801 H_ 1 0 0.05269
|
||||
HETATM 214 H214 RES A 444 13.30579 18.58561 17.42320 H_ 1 0 0.05269
|
||||
HETATM 215 H215 RES A 444 13.88737 18.47185 19.10049 H_ 1 0 0.05269
|
||||
HETATM 216 H216 RES A 444 12.70938 16.39241 17.57615 H___A 1 0 0.20964
|
||||
HETATM 217 C217 RES A 444 7.96084 1.88854 9.90132 C_3 4 0 0.03193
|
||||
HETATM 218 O218 RES A 444 7.16836 0.76877 10.27166 O_3 2 2 -0.39965
|
||||
HETATM 219 H219 RES A 444 8.08701 1.90679 8.82000 H_ 1 0 0.05269
|
||||
HETATM 220 H220 RES A 444 7.47244 2.80930 10.22050 H_ 1 0 0.05269
|
||||
HETATM 221 H221 RES A 444 8.93667 1.81039 10.37952 H_ 1 0 0.05269
|
||||
HETATM 222 H222 RES A 444 6.33219 0.87991 9.77220 H___A 1 0 0.20964
|
||||
HETATM 223 C223 RES A 444 8.67989 16.70958 5.83790 C_3 4 0 0.03193
|
||||
HETATM 224 O224 RES A 444 8.12024 17.60224 6.79460 O_3 2 2 -0.39965
|
||||
HETATM 225 H225 RES A 444 8.09228 16.75013 4.91967 H_ 1 0 0.05269
|
||||
HETATM 226 H226 RES A 444 9.70728 17.00048 5.62151 H_ 1 0 0.05269
|
||||
HETATM 227 H227 RES A 444 8.66415 15.69153 6.22812 H_ 1 0 0.05269
|
||||
HETATM 228 H228 RES A 444 8.61953 17.44038 7.62546 H___A 1 0 0.20964
|
||||
HETATM 229 C229 RES A 444 8.92912 4.00904 0.50900 C_3 4 0 0.03193
|
||||
HETATM 230 O230 RES A 444 8.96759 5.27857 -0.13058 O_3 2 2 -0.39965
|
||||
HETATM 231 H231 RES A 444 8.33969 4.08141 1.42278 H_ 1 0 0.05269
|
||||
HETATM 232 H232 RES A 444 8.47682 3.27429 -0.15833 H_ 1 0 0.05269
|
||||
HETATM 233 H233 RES A 444 9.94193 3.69036 0.75961 H_ 1 0 0.05269
|
||||
HETATM 234 H234 RES A 444 9.53405 5.14064 -0.92363 H___A 1 0 0.20964
|
||||
HETATM 235 C235 RES A 444 14.12006 6.78048 11.59632 C_3 4 0 0.03193
|
||||
HETATM 236 O236 RES A 444 13.07688 7.13628 10.69542 O_3 2 2 -0.39965
|
||||
HETATM 237 H237 RES A 444 14.86068 7.57932 11.63302 H_ 1 0 0.05269
|
||||
HETATM 238 H238 RES A 444 13.70582 6.62813 12.59405 H_ 1 0 0.05269
|
||||
HETATM 239 H239 RES A 444 14.60290 5.86276 11.26001 H_ 1 0 0.05269
|
||||
HETATM 240 H240 RES A 444 12.46641 6.36815 10.68540 H___A 1 0 0.20964
|
||||
HETATM 241 C241 RES A 444 11.17366 12.60541 17.35410 C_3 4 0 0.03193
|
||||
HETATM 242 O242 RES A 444 11.02139 13.96786 17.73395 O_3 2 2 -0.39965
|
||||
HETATM 243 H243 RES A 444 10.47704 11.99021 17.92352 H_ 1 0 0.05269
|
||||
HETATM 244 H244 RES A 444 10.96097 12.49402 16.29011 H_ 1 0 0.05269
|
||||
HETATM 245 H245 RES A 444 12.19388 12.27752 17.55780 H_ 1 0 0.05269
|
||||
HETATM 246 H246 RES A 444 11.62997 14.46572 17.15437 H___A 1 0 0.20964
|
||||
HETATM 247 C247 RES A 444 13.59375 17.68257 6.60725 C_3 4 0 0.03193
|
||||
HETATM 248 O248 RES A 444 14.41796 18.19915 5.56896 O_3 2 2 -0.39965
|
||||
HETATM 249 H249 RES A 444 12.56750 17.59958 6.25257 H_ 1 0 0.05269
|
||||
HETATM 250 H250 RES A 444 13.95140 16.69610 6.90350 H_ 1 0 0.05269
|
||||
HETATM 251 H251 RES A 444 13.62441 18.35441 7.46523 H_ 1 0 0.05269
|
||||
HETATM 252 H252 RES A 444 15.31701 18.26489 5.96089 H___A 1 0 0.20964
|
||||
HETATM 253 C253 RES A 444 5.00550 8.70879 7.93082 C_3 4 0 0.03193
|
||||
HETATM 254 O254 RES A 444 5.30633 7.53730 7.17920 O_3 2 2 -0.39965
|
||||
HETATM 255 H255 RES A 444 3.92410 8.80228 8.03546 H_ 1 0 0.05269
|
||||
HETATM 256 H256 RES A 444 5.45973 8.64206 8.92134 H_ 1 0 0.05269
|
||||
HETATM 257 H257 RES A 444 5.39337 9.58812 7.41497 H_ 1 0 0.05269
|
||||
HETATM 258 H258 RES A 444 6.28240 7.52607 7.08649 H___A 1 0 0.20964
|
||||
HETATM 259 C259 RES A 444 19.22046 1.28969 13.91270 C_3 4 0 0.03193
|
||||
HETATM 260 O260 RES A 444 20.08805 2.12898 14.66921 O_3 2 2 -0.39965
|
||||
HETATM 261 H261 RES A 444 18.36269 1.87059 13.57299 H_ 1 0 0.05269
|
||||
HETATM 262 H262 RES A 444 19.74873 0.89208 13.04541 H_ 1 0 0.05269
|
||||
HETATM 263 H263 RES A 444 18.87095 0.46148 14.53042 H_ 1 0 0.05269
|
||||
HETATM 264 H264 RES A 444 20.73583 1.52580 15.09558 H___A 1 0 0.20964
|
||||
HETATM 265 C265 RES A 444 5.65052 5.42047 10.40141 C_3 4 0 0.03193
|
||||
HETATM 266 O266 RES A 444 6.43233 5.15576 11.55959 O_3 2 2 -0.39965
|
||||
HETATM 267 H267 RES A 444 4.77591 4.76790 10.40245 H_ 1 0 0.05269
|
||||
HETATM 268 H268 RES A 444 5.31750 6.45945 10.40208 H_ 1 0 0.05269
|
||||
HETATM 269 H269 RES A 444 6.23775 5.22771 9.50311 H_ 1 0 0.05269
|
||||
HETATM 270 H270 RES A 444 7.22334 5.73649 11.49818 H___A 1 0 0.20964
|
||||
HETATM 271 C271 RES A 444 13.28289 5.81639 20.26495 C_3 4 0 0.03193
|
||||
HETATM 272 O272 RES A 444 14.46108 5.91020 19.47306 O_3 2 2 -0.39965
|
||||
HETATM 273 H273 RES A 444 12.54449 6.53149 19.89956 H_ 1 0 0.05269
|
||||
HETATM 274 H274 RES A 444 12.86565 4.81041 20.20085 H_ 1 0 0.05269
|
||||
HETATM 275 H275 RES A 444 13.51599 6.04282 21.30628 H_ 1 0 0.05269
|
||||
HETATM 276 H276 RES A 444 15.06689 5.21681 19.82048 H___A 1 0 0.20964
|
||||
HETATM 277 C277 RES A 444 8.93119 18.18764 13.28407 C_3 4 0 0.03193
|
||||
HETATM 278 O278 RES A 444 7.83369 17.94987 14.15258 O_3 2 2 -0.39965
|
||||
HETATM 279 H279 RES A 444 8.62256 18.85058 12.47662 H_ 1 0 0.05269
|
||||
HETATM 280 H280 RES A 444 9.74951 18.65521 13.83984 H_ 1 0 0.05269
|
||||
HETATM 281 H281 RES A 444 9.27914 17.24313 12.85839 H_ 1 0 0.05269
|
||||
HETATM 282 H282 RES A 444 8.18034 17.33710 14.83873 H___A 1 0 0.20964
|
||||
HETATM 283 C283 RES A 444 5.79456 2.19968 17.80701 C_3 4 0 0.03193
|
||||
HETATM 284 O284 RES A 444 6.24133 2.96696 16.69489 O_3 2 2 -0.39965
|
||||
HETATM 285 H285 RES A 444 5.95925 2.76662 18.72146 H_ 1 0 0.05269
|
||||
HETATM 286 H286 RES A 444 4.73133 1.97951 17.70368 H_ 1 0 0.05269
|
||||
HETATM 287 H287 RES A 444 6.35360 1.26369 17.85787 H_ 1 0 0.05269
|
||||
HETATM 288 H288 RES A 444 6.11167 2.36984 15.93032 H___A 1 0 0.20964
|
||||
HETATM 289 C289 RES A 444 7.02257 8.31146 13.32419 C_3 4 0 0.03193
|
||||
HETATM 290 O290 RES A 444 6.81830 9.58617 13.92250 O_3 2 2 -0.39965
|
||||
HETATM 291 H291 RES A 444 6.70351 7.53159 14.01772 H_ 1 0 0.05269
|
||||
HETATM 292 H292 RES A 444 6.43819 8.23664 12.40602 H_ 1 0 0.05269
|
||||
HETATM 293 H293 RES A 444 8.08019 8.17829 13.09255 H_ 1 0 0.05269
|
||||
HETATM 294 H294 RES A 444 7.15181 10.23194 13.26245 H___A 1 0 0.20964
|
||||
HETATM 295 C295 RES A 444 14.02631 3.46938 16.96774 C_3 4 0 0.03193
|
||||
HETATM 296 O296 RES A 444 13.54366 2.24600 17.51611 O_3 2 2 -0.39965
|
||||
HETATM 297 H297 RES A 444 13.77498 3.53066 15.91013 H_ 1 0 0.05269
|
||||
HETATM 298 H298 RES A 444 13.56595 4.30739 17.48900 H_ 1 0 0.05269
|
||||
HETATM 299 H299 RES A 444 15.10861 3.52592 17.07904 H_ 1 0 0.05269
|
||||
HETATM 300 H300 RES A 444 13.94305 2.20406 18.41525 H___A 1 0 0.20964
|
||||
HETATM 301 C301 RES A 444 1.20831 18.57486 2.95108 C_3 4 0 0.03193
|
||||
HETATM 302 O302 RES A 444 1.22576 19.81993 2.26075 O_3 2 2 -0.39965
|
||||
HETATM 303 H303 RES A 444 0.55458 18.64320 3.82147 H_ 1 0 0.05269
|
||||
HETATM 304 H304 RES A 444 0.84728 17.78646 2.28798 H_ 1 0 0.05269
|
||||
HETATM 305 H305 RES A 444 2.21813 18.32995 3.28130 H_ 1 0 0.05269
|
||||
HETATM 306 H306 RES A 444 0.30364 19.97372 1.97883 H___A 1 0 0.20964
|
||||
HETATM 307 C307 RES A 444 13.27354 18.56828 10.67719 C_3 4 0 0.03193
|
||||
HETATM 308 O308 RES A 444 12.48821 17.54334 10.07841 O_3 2 2 -0.39965
|
||||
HETATM 309 H309 RES A 444 12.67535 19.47728 10.75867 H_ 1 0 0.05269
|
||||
HETATM 310 H310 RES A 444 13.59103 18.25289 11.67155 H_ 1 0 0.05269
|
||||
HETATM 311 H311 RES A 444 14.15208 18.77184 10.06448 H_ 1 0 0.05269
|
||||
HETATM 312 H312 RES A 444 13.09935 16.78781 9.93641 H___A 1 0 0.20964
|
||||
HETATM 313 C313 RES A 444 6.36730 14.29234 8.10345 C_3 4 0 0.03193
|
||||
HETATM 314 O314 RES A 444 6.40678 13.98673 6.71535 O_3 2 2 -0.39965
|
||||
HETATM 315 H315 RES A 444 5.36805 14.09806 8.49177 H_ 1 0 0.05269
|
||||
HETATM 316 H316 RES A 444 7.08832 13.66856 8.63166 H_ 1 0 0.05269
|
||||
HETATM 317 H317 RES A 444 6.61905 15.34196 8.25886 H_ 1 0 0.05269
|
||||
HETATM 318 H318 RES A 444 5.76587 14.60457 6.30951 H___A 1 0 0.20964
|
||||
HETATM 319 C319 RES A 444 2.65328 9.08063 11.58358 C_3 4 0 0.03193
|
||||
HETATM 320 O320 RES A 444 2.00217 9.04988 10.31818 O_3 2 2 -0.39965
|
||||
HETATM 321 H321 RES A 444 2.77179 8.06201 11.95511 H_ 1 0 0.05269
|
||||
HETATM 322 H322 RES A 444 3.63556 9.54427 11.48302 H_ 1 0 0.05269
|
||||
HETATM 323 H323 RES A 444 2.05382 9.65342 12.29226 H_ 1 0 0.05269
|
||||
HETATM 324 H324 RES A 444 1.90245 9.98881 10.05330 H___A 1 0 0.20964
|
||||
HETATM 325 C325 RES A 444 16.09537 13.47946 18.75299 C_3 4 0 0.03193
|
||||
HETATM 326 O326 RES A 444 15.35647 12.29789 19.02596 O_3 2 2 -0.39965
|
||||
HETATM 327 H327 RES A 444 15.44738 14.34606 18.88103 H_ 1 0 0.05269
|
||||
HETATM 328 H328 RES A 444 16.93959 13.54850 19.44072 H_ 1 0 0.05269
|
||||
HETATM 329 H329 RES A 444 16.46394 13.45617 17.72675 H_ 1 0 0.05269
|
||||
HETATM 330 H330 RES A 444 15.94172 11.56097 18.74998 H___A 1 0 0.20964
|
||||
HETATM 331 C331 RES A 444 5.36713 6.40841 19.02468 C_3 4 0 0.03193
|
||||
HETATM 332 O332 RES A 444 6.23337 6.92207 18.01801 O_3 2 2 -0.39965
|
||||
HETATM 333 H333 RES A 444 4.33549 6.65297 18.77623 H_ 1 0 0.05269
|
||||
HETATM 334 H334 RES A 444 5.47707 5.32425 19.08654 H_ 1 0 0.05269
|
||||
HETATM 335 H335 RES A 444 5.62819 6.85675 19.98559 H_ 1 0 0.05269
|
||||
HETATM 336 H336 RES A 444 7.13950 6.67949 18.31120 H___A 1 0 0.20964
|
||||
HETATM 337 C337 RES A 444 1.77513 13.81811 9.21198 C_3 4 0 0.03193
|
||||
HETATM 338 O338 RES A 444 0.83100 14.28966 10.16552 O_3 2 2 -0.39965
|
||||
HETATM 339 H339 RES A 444 1.29728 13.75593 8.23483 H_ 1 0 0.05269
|
||||
HETATM 340 H340 RES A 444 2.62178 14.50388 9.15673 H_ 1 0 0.05269
|
||||
HETATM 341 H341 RES A 444 2.12880 12.82836 9.50371 H_ 1 0 0.05269
|
||||
HETATM 342 H342 RES A 444 1.30194 14.30478 11.02173 H___A 1 0 0.20964
|
||||
HETATM 343 C343 RES A 444 21.59943 4.06368 17.75073 C_3 4 0 0.03193
|
||||
HETATM 344 O344 RES A 444 21.85233 3.04768 18.71336 O_3 2 2 -0.39965
|
||||
HETATM 345 H345 RES A 444 22.11092 3.81498 16.82008 H_ 1 0 0.05269
|
||||
HETATM 346 H346 RES A 444 20.52800 4.13659 17.56408 H_ 1 0 0.05269
|
||||
HETATM 347 H347 RES A 444 21.97071 5.01986 18.11886 H_ 1 0 0.05269
|
||||
HETATM 348 H348 RES A 444 21.40074 3.34325 19.53474 H___A 1 0 0.20964
|
||||
HETATM 349 C349 RES A 444 16.52622 4.73908 13.63762 C_3 4 0 0.03193
|
||||
HETATM 350 O350 RES A 444 15.55282 5.45454 14.38889 O_3 2 2 -0.39965
|
||||
HETATM 351 H351 RES A 444 16.03370 3.96708 13.04616 H_ 1 0 0.05269
|
||||
HETATM 352 H352 RES A 444 17.05262 5.42291 12.96909 H_ 1 0 0.05269
|
||||
HETATM 353 H353 RES A 444 17.24076 4.27126 14.31456 H_ 1 0 0.05269
|
||||
HETATM 354 H354 RES A 444 16.06701 6.07053 14.95693 H___A 1 0 0.20964
|
||||
HETATM 355 C355 RES A 444 20.20141 14.20302 18.50889 C_3 4 0 0.03193
|
||||
HETATM 356 O356 RES A 444 21.44729 13.78288 19.04009 O_3 2 2 -0.39965
|
||||
HETATM 357 H357 RES A 444 20.32931 15.13613 17.95996 H_ 1 0 0.05269
|
||||
HETATM 358 H358 RES A 444 19.81275 13.43791 17.83324 H_ 1 0 0.05269
|
||||
HETATM 359 H359 RES A 444 19.48848 14.36395 19.32079 H_ 1 0 0.05269
|
||||
HETATM 360 H360 RES A 444 21.25026 12.96615 19.54627 H___A 1 0 0.20964
|
||||
HETATM 361 C361 RES A 444 3.32298 14.94425 16.50422 C_3 4 0 0.03193
|
||||
HETATM 362 O362 RES A 444 4.38694 14.00670 16.37303 O_3 2 2 -0.39965
|
||||
HETATM 363 H363 RES A 444 3.54498 15.83135 15.91086 H_ 1 0 0.05269
|
||||
HETATM 364 H364 RES A 444 2.39143 14.50263 16.15017 H_ 1 0 0.05269
|
||||
HETATM 365 H365 RES A 444 3.21366 15.23418 17.54978 H_ 1 0 0.05269
|
||||
HETATM 366 H366 RES A 444 4.09659 13.20452 16.85511 H___A 1 0 0.20964
|
||||
HETATM 367 C367 RES A 444 10.00891 1.19780 16.80998 C_3 4 0 0.03193
|
||||
HETATM 368 O368 RES A 444 10.58951 1.67540 18.01757 O_3 2 2 -0.39965
|
||||
HETATM 369 H369 RES A 444 8.95573 0.97837 16.97853 H_ 1 0 0.05269
|
||||
HETATM 370 H370 RES A 444 10.09279 1.95889 16.03422 H_ 1 0 0.05269
|
||||
HETATM 371 H371 RES A 444 10.51430 0.28729 16.48583 H_ 1 0 0.05269
|
||||
HETATM 372 H372 RES A 444 11.54632 1.78202 17.83462 H___A 1 0 0.20964
|
||||
HETATM 373 C373 RES A 444 1.31776 5.21190 2.64974 C_3 4 0 0.03193
|
||||
HETATM 374 O374 RES A 444 0.78156 4.20400 1.79964 O_3 2 2 -0.39965
|
||||
HETATM 375 H375 RES A 444 2.00060 5.84322 2.08036 H_ 1 0 0.05269
|
||||
HETATM 376 H376 RES A 444 0.50993 5.82499 3.05018 H_ 1 0 0.05269
|
||||
HETATM 377 H377 RES A 444 1.85905 4.74873 3.47448 H_ 1 0 0.05269
|
||||
HETATM 378 H378 RES A 444 0.20631 3.65922 2.38482 H___A 1 0 0.20964
|
||||
HETATM 379 C379 RES A 444 5.74906 1.64126 13.27894 C_3 4 0 0.03193
|
||||
HETATM 380 O380 RES A 444 5.74933 0.96366 14.53304 O_3 2 2 -0.39965
|
||||
HETATM 381 H381 RES A 444 5.05775 2.48272 13.31880 H_ 1 0 0.05269
|
||||
HETATM 382 H382 RES A 444 6.74849 2.01315 13.05234 H_ 1 0 0.05269
|
||||
HETATM 383 H383 RES A 444 5.43187 0.95557 12.49248 H_ 1 0 0.05269
|
||||
HETATM 384 H384 RES A 444 6.42516 0.25912 14.43537 H___A 1 0 0.20964
|
||||
FORMAT CONECT (a6,12i6)
|
||||
CONECT 1 2 3 4 5
|
||||
CONECT 2 1 6
|
||||
CONECT 3 1
|
||||
CONECT 4 1
|
||||
CONECT 5 1
|
||||
CONECT 6 2
|
||||
CONECT 7 8 9 10 11
|
||||
CONECT 8 7 12
|
||||
CONECT 9 7
|
||||
CONECT 10 7
|
||||
CONECT 11 7
|
||||
CONECT 12 8
|
||||
CONECT 13 14 15 16 17
|
||||
CONECT 14 13 18
|
||||
CONECT 15 13
|
||||
CONECT 16 13
|
||||
CONECT 17 13
|
||||
CONECT 18 14
|
||||
CONECT 19 20 21 22 23
|
||||
CONECT 20 19 24
|
||||
CONECT 21 19
|
||||
CONECT 22 19
|
||||
CONECT 23 19
|
||||
CONECT 24 20
|
||||
CONECT 25 26 27 28 29
|
||||
CONECT 26 25 30
|
||||
CONECT 27 25
|
||||
CONECT 28 25
|
||||
CONECT 29 25
|
||||
CONECT 30 26
|
||||
CONECT 31 32 33 34 35
|
||||
CONECT 32 31 36
|
||||
CONECT 33 31
|
||||
CONECT 34 31
|
||||
CONECT 35 31
|
||||
CONECT 36 32
|
||||
CONECT 37 38 39 40 41
|
||||
CONECT 38 37 42
|
||||
CONECT 39 37
|
||||
CONECT 40 37
|
||||
CONECT 41 37
|
||||
CONECT 42 38
|
||||
CONECT 43 44 45 46 47
|
||||
CONECT 44 43 48
|
||||
CONECT 45 43
|
||||
CONECT 46 43
|
||||
CONECT 47 43
|
||||
CONECT 48 44
|
||||
CONECT 49 50 51 52 53
|
||||
CONECT 50 49 54
|
||||
CONECT 51 49
|
||||
CONECT 52 49
|
||||
CONECT 53 49
|
||||
CONECT 54 50
|
||||
CONECT 55 56 57 58 59
|
||||
CONECT 56 55 60
|
||||
CONECT 57 55
|
||||
CONECT 58 55
|
||||
CONECT 59 55
|
||||
CONECT 60 56
|
||||
CONECT 61 62 63 64 65
|
||||
CONECT 62 61 66
|
||||
CONECT 63 61
|
||||
CONECT 64 61
|
||||
CONECT 65 61
|
||||
CONECT 66 62
|
||||
CONECT 67 68 69 70 71
|
||||
CONECT 68 67 72
|
||||
CONECT 69 67
|
||||
CONECT 70 67
|
||||
CONECT 71 67
|
||||
CONECT 72 68
|
||||
CONECT 73 74 75 76 77
|
||||
CONECT 74 73 78
|
||||
CONECT 75 73
|
||||
CONECT 76 73
|
||||
CONECT 77 73
|
||||
CONECT 78 74
|
||||
CONECT 79 80 81 82 83
|
||||
CONECT 80 79 84
|
||||
CONECT 81 79
|
||||
CONECT 82 79
|
||||
CONECT 83 79
|
||||
CONECT 84 80
|
||||
CONECT 85 86 87 88 89
|
||||
CONECT 86 85 90
|
||||
CONECT 87 85
|
||||
CONECT 88 85
|
||||
CONECT 89 85
|
||||
CONECT 90 86
|
||||
CONECT 91 92 93 94 95
|
||||
CONECT 92 91 96
|
||||
CONECT 93 91
|
||||
CONECT 94 91
|
||||
CONECT 95 91
|
||||
CONECT 96 92
|
||||
CONECT 97 98 99 100 101
|
||||
CONECT 98 97 102
|
||||
CONECT 99 97
|
||||
CONECT 100 97
|
||||
CONECT 101 97
|
||||
CONECT 102 98
|
||||
CONECT 103 104 105 106 107
|
||||
CONECT 104 103 108
|
||||
CONECT 105 103
|
||||
CONECT 106 103
|
||||
CONECT 107 103
|
||||
CONECT 108 104
|
||||
CONECT 109 110 111 112 113
|
||||
CONECT 110 109 114
|
||||
CONECT 111 109
|
||||
CONECT 112 109
|
||||
CONECT 113 109
|
||||
CONECT 114 110
|
||||
CONECT 115 116 117 118 119
|
||||
CONECT 116 115 120
|
||||
CONECT 117 115
|
||||
CONECT 118 115
|
||||
CONECT 119 115
|
||||
CONECT 120 116
|
||||
CONECT 121 122 123 124 125
|
||||
CONECT 122 121 126
|
||||
CONECT 123 121
|
||||
CONECT 124 121
|
||||
CONECT 125 121
|
||||
CONECT 126 122
|
||||
CONECT 127 128 129 130 131
|
||||
CONECT 128 127 132
|
||||
CONECT 129 127
|
||||
CONECT 130 127
|
||||
CONECT 131 127
|
||||
CONECT 132 128
|
||||
CONECT 133 134 135 136 137
|
||||
CONECT 134 133 138
|
||||
CONECT 135 133
|
||||
CONECT 136 133
|
||||
CONECT 137 133
|
||||
CONECT 138 134
|
||||
CONECT 139 140 141 142 143
|
||||
CONECT 140 139 144
|
||||
CONECT 141 139
|
||||
CONECT 142 139
|
||||
CONECT 143 139
|
||||
CONECT 144 140
|
||||
CONECT 145 146 147 148 149
|
||||
CONECT 146 145 150
|
||||
CONECT 147 145
|
||||
CONECT 148 145
|
||||
CONECT 149 145
|
||||
CONECT 150 146
|
||||
CONECT 151 152 153 154 155
|
||||
CONECT 152 151 156
|
||||
CONECT 153 151
|
||||
CONECT 154 151
|
||||
CONECT 155 151
|
||||
CONECT 156 152
|
||||
CONECT 157 158 159 160 161
|
||||
CONECT 158 157 162
|
||||
CONECT 159 157
|
||||
CONECT 160 157
|
||||
CONECT 161 157
|
||||
CONECT 162 158
|
||||
CONECT 163 164 165 166 167
|
||||
CONECT 164 163 168
|
||||
CONECT 165 163
|
||||
CONECT 166 163
|
||||
CONECT 167 163
|
||||
CONECT 168 164
|
||||
CONECT 169 170 171 172 173
|
||||
CONECT 170 169 174
|
||||
CONECT 171 169
|
||||
CONECT 172 169
|
||||
CONECT 173 169
|
||||
CONECT 174 170
|
||||
CONECT 175 176 177 178 179
|
||||
CONECT 176 175 180
|
||||
CONECT 177 175
|
||||
CONECT 178 175
|
||||
CONECT 179 175
|
||||
CONECT 180 176
|
||||
CONECT 181 182 183 184 185
|
||||
CONECT 182 181 186
|
||||
CONECT 183 181
|
||||
CONECT 184 181
|
||||
CONECT 185 181
|
||||
CONECT 186 182
|
||||
CONECT 187 188 189 190 191
|
||||
CONECT 188 187 192
|
||||
CONECT 189 187
|
||||
CONECT 190 187
|
||||
CONECT 191 187
|
||||
CONECT 192 188
|
||||
CONECT 193 194 195 196 197
|
||||
CONECT 194 193 198
|
||||
CONECT 195 193
|
||||
CONECT 196 193
|
||||
CONECT 197 193
|
||||
CONECT 198 194
|
||||
CONECT 199 200 201 202 203
|
||||
CONECT 200 199 204
|
||||
CONECT 201 199
|
||||
CONECT 202 199
|
||||
CONECT 203 199
|
||||
CONECT 204 200
|
||||
CONECT 205 206 207 208 209
|
||||
CONECT 206 205 210
|
||||
CONECT 207 205
|
||||
CONECT 208 205
|
||||
CONECT 209 205
|
||||
CONECT 210 206
|
||||
CONECT 211 212 213 214 215
|
||||
CONECT 212 211 216
|
||||
CONECT 213 211
|
||||
CONECT 214 211
|
||||
CONECT 215 211
|
||||
CONECT 216 212
|
||||
CONECT 217 218 219 220 221
|
||||
CONECT 218 217 222
|
||||
CONECT 219 217
|
||||
CONECT 220 217
|
||||
CONECT 221 217
|
||||
CONECT 222 218
|
||||
CONECT 223 224 225 226 227
|
||||
CONECT 224 223 228
|
||||
CONECT 225 223
|
||||
CONECT 226 223
|
||||
CONECT 227 223
|
||||
CONECT 228 224
|
||||
CONECT 229 230 231 232 233
|
||||
CONECT 230 229 234
|
||||
CONECT 231 229
|
||||
CONECT 232 229
|
||||
CONECT 233 229
|
||||
CONECT 234 230
|
||||
CONECT 235 236 237 238 239
|
||||
CONECT 236 235 240
|
||||
CONECT 237 235
|
||||
CONECT 238 235
|
||||
CONECT 239 235
|
||||
CONECT 240 236
|
||||
CONECT 241 242 243 244 245
|
||||
CONECT 242 241 246
|
||||
CONECT 243 241
|
||||
CONECT 244 241
|
||||
CONECT 245 241
|
||||
CONECT 246 242
|
||||
CONECT 247 248 249 250 251
|
||||
CONECT 248 247 252
|
||||
CONECT 249 247
|
||||
CONECT 250 247
|
||||
CONECT 251 247
|
||||
CONECT 252 248
|
||||
CONECT 253 254 255 256 257
|
||||
CONECT 254 253 258
|
||||
CONECT 255 253
|
||||
CONECT 256 253
|
||||
CONECT 257 253
|
||||
CONECT 258 254
|
||||
CONECT 259 260 261 262 263
|
||||
CONECT 260 259 264
|
||||
CONECT 261 259
|
||||
CONECT 262 259
|
||||
CONECT 263 259
|
||||
CONECT 264 260
|
||||
CONECT 265 266 267 268 269
|
||||
CONECT 266 265 270
|
||||
CONECT 267 265
|
||||
CONECT 268 265
|
||||
CONECT 269 265
|
||||
CONECT 270 266
|
||||
CONECT 271 272 273 274 275
|
||||
CONECT 272 271 276
|
||||
CONECT 273 271
|
||||
CONECT 274 271
|
||||
CONECT 275 271
|
||||
CONECT 276 272
|
||||
CONECT 277 278 279 280 281
|
||||
CONECT 278 277 282
|
||||
CONECT 279 277
|
||||
CONECT 280 277
|
||||
CONECT 281 277
|
||||
CONECT 282 278
|
||||
CONECT 283 284 285 286 287
|
||||
CONECT 284 283 288
|
||||
CONECT 285 283
|
||||
CONECT 286 283
|
||||
CONECT 287 283
|
||||
CONECT 288 284
|
||||
CONECT 289 290 291 292 293
|
||||
CONECT 290 289 294
|
||||
CONECT 291 289
|
||||
CONECT 292 289
|
||||
CONECT 293 289
|
||||
CONECT 294 290
|
||||
CONECT 295 296 297 298 299
|
||||
CONECT 296 295 300
|
||||
CONECT 297 295
|
||||
CONECT 298 295
|
||||
CONECT 299 295
|
||||
CONECT 300 296
|
||||
CONECT 301 302 303 304 305
|
||||
CONECT 302 301 306
|
||||
CONECT 303 301
|
||||
CONECT 304 301
|
||||
CONECT 305 301
|
||||
CONECT 306 302
|
||||
CONECT 307 308 309 310 311
|
||||
CONECT 308 307 312
|
||||
CONECT 309 307
|
||||
CONECT 310 307
|
||||
CONECT 311 307
|
||||
CONECT 312 308
|
||||
CONECT 313 314 315 316 317
|
||||
CONECT 314 313 318
|
||||
CONECT 315 313
|
||||
CONECT 316 313
|
||||
CONECT 317 313
|
||||
CONECT 318 314
|
||||
CONECT 319 320 321 322 323
|
||||
CONECT 320 319 324
|
||||
CONECT 321 319
|
||||
CONECT 322 319
|
||||
CONECT 323 319
|
||||
CONECT 324 320
|
||||
CONECT 325 326 327 328 329
|
||||
CONECT 326 325 330
|
||||
CONECT 327 325
|
||||
CONECT 328 325
|
||||
CONECT 329 325
|
||||
CONECT 330 326
|
||||
CONECT 331 332 333 334 335
|
||||
CONECT 332 331 336
|
||||
CONECT 333 331
|
||||
CONECT 334 331
|
||||
CONECT 335 331
|
||||
CONECT 336 332
|
||||
CONECT 337 338 339 340 341
|
||||
CONECT 338 337 342
|
||||
CONECT 339 337
|
||||
CONECT 340 337
|
||||
CONECT 341 337
|
||||
CONECT 342 338
|
||||
CONECT 343 344 345 346 347
|
||||
CONECT 344 343 348
|
||||
CONECT 345 343
|
||||
CONECT 346 343
|
||||
CONECT 347 343
|
||||
CONECT 348 344
|
||||
CONECT 349 350 351 352 353
|
||||
CONECT 350 349 354
|
||||
CONECT 351 349
|
||||
CONECT 352 349
|
||||
CONECT 353 349
|
||||
CONECT 354 350
|
||||
CONECT 355 356 357 358 359
|
||||
CONECT 356 355 360
|
||||
CONECT 357 355
|
||||
CONECT 358 355
|
||||
CONECT 359 355
|
||||
CONECT 360 356
|
||||
CONECT 361 362 363 364 365
|
||||
CONECT 362 361 366
|
||||
CONECT 363 361
|
||||
CONECT 364 361
|
||||
CONECT 365 361
|
||||
CONECT 366 362
|
||||
CONECT 367 368 369 370 371
|
||||
CONECT 368 367 372
|
||||
CONECT 369 367
|
||||
CONECT 370 367
|
||||
CONECT 371 367
|
||||
CONECT 372 368
|
||||
CONECT 373 374 375 376 377
|
||||
CONECT 374 373 378
|
||||
CONECT 375 373
|
||||
CONECT 376 373
|
||||
CONECT 377 373
|
||||
CONECT 378 374
|
||||
CONECT 379 380 381 382 383
|
||||
CONECT 380 379 384
|
||||
CONECT 381 379
|
||||
CONECT 382 379
|
||||
CONECT 383 379
|
||||
CONECT 384 380
|
||||
END
|
||||
|
|
@ -0,0 +1,56 @@
|
|||
Energy expression created for 3D-periodic boundary conditions.
|
||||
Cell information:
|
||||
Density (g/cc): 0.4573
|
||||
Volume (A**3): 7447.2363
|
||||
A: 19.9969 Alpha: 90.0000
|
||||
B: 19.1282 Beta : 90.0000
|
||||
C: 19.4697 Gamma: 90.0000
|
||||
|
||||
Summary of the energy expression:
|
||||
Movable atoms : 384 Fixed atoms : 0
|
||||
Polar atoms : 0
|
||||
Bonds : 320 Angles : 448
|
||||
Torsions : 192 Inversions : 0
|
||||
Urey-Bradley : 0 Bend-bend : 0
|
||||
Stretch-stretch : 0 Sep-stretch-stretch : 0
|
||||
Stretch-bend-stretch : 0 Torsion-stretch : 0
|
||||
Torsion-bend-bend : 0 Stretch-torsion-stretch: 0
|
||||
Bend-torsion-bend : 0
|
||||
Hydrogen-bond acceptors: 64 Hydrogen-bond donors : 64
|
||||
Nonbond exclusions : 768 Polar-polar exclusions : 0
|
||||
|
||||
Total charge : -0.001 Movable atoms only : -0.001
|
||||
Total mass : 2050.688 Movable atoms only : 2050.688
|
||||
|
||||
Automatically calculating Ewald parameters for Coulomb sum.
|
||||
|
||||
Summary of Non-bond set up :-
|
||||
Non-bond list cutoff radius : 13.530 (A)
|
||||
Number of non-bond terms in list : 101788
|
||||
This has been updated 1 times since the energy expression was created.
|
||||
|
||||
Using Ewald sums for Coulomb terms with:
|
||||
Eta=3.932, Rcut=11.530, Kcut=0.298, Acc.=0.001
|
||||
|
||||
VDW terms truncated at : 8.500 (A)
|
||||
|
||||
Diagonal VdW parameters combined using the arithmetic combination rule.
|
||||
|
||||
Summary of H-bond set up using a h-bond list.
|
||||
|
||||
There are 604 interactions within hbond cutoffs of
|
||||
Donor-acceptor distances less than 6.500 (A) and
|
||||
Donor-h-acceptor angles greater than 90.000 (degrees)
|
||||
|
||||
************************************************************************
|
||||
Energy Decomposition
|
||||
Valence Terms Nonbond Terms
|
||||
Bonds : 0.535675 Van der Waals : -56.0592
|
||||
Angles : 1.28188 Electrostatic : 234.036
|
||||
Torsions : 1.23250 Hydrogen Bonds: -68.7337
|
||||
Inversions : 0.000000E+00 Restraints : 0.000000E+00
|
||||
Urey-Bradley : 0.000000E+00 3-Body : 0.000000E+00
|
||||
Cross-Terms : 0.000000E+00
|
||||
Total Energy : 112.293
|
||||
************************************************************************
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,39 @@
|
|||
units real
|
||||
atom_style full
|
||||
boundary p p p
|
||||
dielectric 1
|
||||
special_bonds lj/coul 0.0 0.0 1.0
|
||||
|
||||
pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
improper_style none
|
||||
kspace_style pppm 0.001
|
||||
|
||||
read_data data.dreiding
|
||||
|
||||
pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
|
||||
pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
|
||||
pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
|
||||
pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
|
||||
pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
|
||||
pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
|
||||
pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
|
||||
pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
|
||||
pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
|
||||
pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
|
||||
pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4
|
||||
pair_modify mix arithmetic
|
||||
neighbor 2.0 multi
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
variable input index in.ch3oh.box.dreiding
|
||||
variable sname index ch3oh.box.dreiding
|
||||
|
||||
compute hb all pair hbond/dreiding/lj
|
||||
variable C_hbond equal c_hb[1] #number hbonds
|
||||
variable E_hbond equal c_hb[2] #hbond energy
|
||||
thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
|
||||
thermo_modify line multi format float %14.6f
|
||||
|
||||
run 0
|
||||
|
|
@ -0,0 +1,97 @@
|
|||
LAMMPS (10 Oct 2011)
|
||||
units real
|
||||
atom_style full
|
||||
boundary p p p
|
||||
dielectric 1
|
||||
special_bonds lj/coul 0.0 0.0 1.0
|
||||
|
||||
pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
improper_style none
|
||||
kspace_style pppm 0.001
|
||||
|
||||
read_data data.dreiding
|
||||
4 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
3 = max dihedrals/atom
|
||||
0 = max impropers/atom
|
||||
orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697)
|
||||
1 by 1 by 1 processor grid
|
||||
384 atoms
|
||||
320 bonds
|
||||
448 angles
|
||||
192 dihedrals
|
||||
0 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
3 = max # of 1-3 neighbors
|
||||
5 = max # of special neighbors
|
||||
|
||||
pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
|
||||
pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
|
||||
pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
|
||||
pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
|
||||
pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
|
||||
pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
|
||||
pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
|
||||
pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
|
||||
pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
|
||||
pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
|
||||
pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4
|
||||
pair_modify mix arithmetic
|
||||
neighbor 2.0 multi
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
variable input index in.ch3oh.box.dreiding
|
||||
variable sname index ch3oh.box.dreiding
|
||||
|
||||
compute hb all pair hbond/dreiding/lj
|
||||
variable C_hbond equal c_hb[1] #number hbonds
|
||||
variable E_hbond equal c_hb[2] #hbond energy
|
||||
thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
|
||||
thermo_modify line multi format float %14.6f
|
||||
|
||||
run 0
|
||||
WARNING: No fixes defined, atoms won't move (verlet.cpp:52)
|
||||
PPPM initialization ...
|
||||
WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:204)
|
||||
G vector = 0.142075
|
||||
grid = 3 3 3
|
||||
stencil order = 5
|
||||
RMS precision = 0.000329493
|
||||
using double precision FFTs
|
||||
brick FFT buffer size/proc = 512 27 576
|
||||
Memory usage per processor = 7.9487 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = 113.723443 KinEng = 0.000000 Temp = 0.000000
|
||||
PotEng = 113.723443 E_bond = 0.535673 E_angle = 1.281880
|
||||
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
|
||||
E_coul = 597.224193 E_long = -361.169476 E_hbond = -69.322152
|
||||
C_hbond = 235.000000 Press = -847.552598 Volume = 7447.236335
|
||||
Loop time of 0 on 1 procs for 0 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Bond time (%) = 0 (0)
|
||||
Kspce time (%) = 0 (0)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0 (0)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0 (0)
|
||||
|
||||
FFT time (% of Kspce) = 0 (0)
|
||||
FFT Gflps 3d (1d only) = 0 0
|
||||
|
||||
Nlocal: 384 ave 384 max 384 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4637 ave 4637 max 4637 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 101854 ave 101854 max 101854 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 203708 ave 203708 max 203708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 203708
|
||||
Ave neighs/atom = 530.49
|
||||
Ave special neighs/atom = 4
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,121 @@
|
|||
LAMMPS (10 Oct 2011)
|
||||
units real
|
||||
atom_style full
|
||||
boundary p p p
|
||||
dielectric 1
|
||||
special_bonds lj/coul 0.0 0.0 1.0
|
||||
|
||||
pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
improper_style none
|
||||
kspace_style pppm 0.001
|
||||
|
||||
read_data data.dreiding
|
||||
4 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
3 = max dihedrals/atom
|
||||
0 = max impropers/atom
|
||||
orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697)
|
||||
2 by 1 by 2 processor grid
|
||||
384 atoms
|
||||
320 bonds
|
||||
448 angles
|
||||
192 dihedrals
|
||||
0 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
3 = max # of 1-3 neighbors
|
||||
5 = max # of special neighbors
|
||||
|
||||
pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
|
||||
pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
|
||||
pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
|
||||
pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
|
||||
pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
|
||||
pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
|
||||
pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
|
||||
pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
|
||||
pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
|
||||
pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
|
||||
pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4
|
||||
pair_modify mix arithmetic
|
||||
neighbor 2.0 multi
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
variable input index in.ch3oh.box.dreiding
|
||||
variable sname index ch3oh.box.dreiding
|
||||
|
||||
compute hb all pair hbond/dreiding/lj
|
||||
variable C_hbond equal c_hb[1] #number hbonds
|
||||
variable E_hbond equal c_hb[2] #hbond energy
|
||||
thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
|
||||
thermo_modify line multi format float %14.6f
|
||||
|
||||
run 0
|
||||
WARNING: No fixes defined, atoms won't move (verlet.cpp:52)
|
||||
PPPM initialization ...
|
||||
WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:204)
|
||||
G vector = 0.142075
|
||||
grid = 3 3 3
|
||||
stencil order = 5
|
||||
RMS precision = 0.000329493
|
||||
using double precision FFTs
|
||||
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216)
|
||||
G vector = 0.143211
|
||||
grid = 3 3 3
|
||||
stencil order = 4
|
||||
RMS precision = 0.000315601
|
||||
using double precision FFTs
|
||||
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216)
|
||||
G vector = 0.140124
|
||||
grid = 3 3 3
|
||||
stencil order = 3
|
||||
RMS precision = 0.000354326
|
||||
using double precision FFTs
|
||||
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216)
|
||||
G vector = 0.127333
|
||||
grid = 3 3 3
|
||||
stencil order = 2
|
||||
RMS precision = 0.00055716
|
||||
using double precision FFTs
|
||||
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216)
|
||||
G vector = 0.113516
|
||||
grid = 9 9 9
|
||||
stencil order = 1
|
||||
RMS precision = 0.000864991
|
||||
using double precision FFTs
|
||||
brick FFT buffer size/proc = 360 243 360
|
||||
Memory usage per processor = 6.52575 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = 118.484313 KinEng = 0.000000 Temp = 0.000000
|
||||
PotEng = 118.484313 E_bond = 0.535673 E_angle = 1.281880
|
||||
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
|
||||
E_coul = 529.430008 E_long = -288.614421 E_hbond = -69.322152
|
||||
C_hbond = 235.000000 Press = -803.848888 Volume = 7447.236335
|
||||
Loop time of 1.43051e-06 on 4 procs for 0 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Bond time (%) = 0 (0)
|
||||
Kspce time (%) = 0 (0)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0 (0)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 1.43051e-06 (100)
|
||||
|
||||
FFT time (% of Kspce) = 0 (0)
|
||||
FFT Gflps 3d (1d only) = 0 0
|
||||
|
||||
Nlocal: 96 ave 104 max 87 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 3063.25 ave 3108 max 3024 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 25463.5 ave 28799 max 22471 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
FullNghs: 50927 ave 55516 max 46073 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 203708
|
||||
Ave neighs/atom = 530.49
|
||||
Ave special neighs/atom = 4
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Loading…
Reference in New Issue