diff --git a/examples/USER/yaff/README b/examples/USER/yaff/README new file mode 100644 index 0000000000..af43a61e08 --- /dev/null +++ b/examples/USER/yaff/README @@ -0,0 +1,7 @@ +mof5: + NPT simulation of MOF5 using a QuickFF force field + +mil53al: + NPT simulation of MIL-53(Al) using a QuickFF force field. + If the pressure is high enough (for instance 2000 atm), + a phase transition from large pore to narrow pore is observed diff --git a/examples/USER/yaff/mil53al/lammps.data b/examples/USER/yaff/mil53al/lammps.data new file mode 100644 index 0000000000..7b73c99357 --- /dev/null +++ b/examples/USER/yaff/mil53al/lammps.data @@ -0,0 +1,1545 @@ +Generated by yaff2lammps + + 152 atoms + 184 bonds + 736 angles + 288 dihedrals + 64 impropers + + 8 atom types + 8 bond types + 34 angle types + 9 dihedral types + 3 improper types + + 0.0000000000000000000000000000000000 13.3259954452999984653160936431959271 xlo xhi + 0.0000000000000000000000000000000000 17.0769005354000000806991010904312134 ylo yhi + 0.0000000000000000000000000000000000 12.5451650575000002163505996577441692 zlo zhi + 0.2406519637999999794431005284423009 -0.0003290864999999999263892436207612 0.0000597691999999999968857904153463 xy xz yz + +Masses + + 1 15.99940000 # O_HY + 2 15.99940000 # O_CA + 3 1.00794000 # H_HY + 4 1.00794000 # H_PH + 5 26.98153860 # AL + 6 12.01070000 # C_PH + 7 12.01070000 # C_PC + 8 12.01070000 # C_CA + +Bond Coeffs + + 1 567.89714613 0.99006574 + 2 149.93642745 1.86984652 + 3 111.04240192 1.91161348 + 4 389.90538840 1.09141352 + 5 491.67603879 1.38895490 + 6 451.37211172 1.40304450 + 7 668.04674737 1.27972749 + 8 320.55756064 1.49110450 + +Angle Coeffs + + 1 cosine/periodic 2.83639133 1 4 + 2 cross 6.00819953 13.51503788 20.21646410 1.85789452 0.98840688 111.64709450 + 3 cross 6.00819953 20.21646410 13.51503788 0.98840688 1.85789452 111.64709450 + 4 cross 44.73850113 10.65965583 10.65965583 1.85789452 1.85789452 128.05371526 + 5 cross 79.26686011 18.67531488 42.84377495 1.90495331 1.27905582 132.82471928 + 6 cross 79.26686011 42.84377495 18.67531488 1.27905582 1.90495331 132.82471928 + 7 cross -6.85938357 0.00000000 0.00000000 1.85789452 1.85789452 0.00000000 + 8 cross 20.15880651 47.33122583 34.90884408 1.90495331 1.85789452 89.96038503 + 9 cross 20.15880651 34.90884408 47.33122583 1.85789452 1.90495331 89.96038503 + 10 cross 26.34746514 0.00000000 0.00000000 1.90495331 1.90495331 0.00000000 + 11 cross 29.49811022 32.88373608 17.10597622 1.09150478 1.40308083 119.48992692 + 12 cross 29.49811022 17.10597622 32.88373608 1.40308083 1.09150478 119.48992692 + 13 cross 130.12394367 9.80817840 18.96121618 1.40308083 1.38855980 120.04435536 + 14 cross 130.12394367 18.96121618 9.80817840 1.38855980 1.40308083 120.04435536 + 15 cross 26.93982909 21.36148219 26.91818347 1.38855980 1.09150478 120.51713090 + 16 cross 26.93982909 26.91818347 21.36148219 1.09150478 1.38855980 120.51713090 + 17 cross 69.39565871 31.02625485 12.91121121 1.49380304 1.40308083 120.04236743 + 18 cross 69.39565871 12.91121121 31.02625485 1.40308083 1.49380304 120.04236743 + 19 cross 132.39591455 8.36520076 8.36520076 1.40308083 1.40308083 119.90683966 + 20 cross 101.87765421 105.70691653 47.75221042 1.27905582 1.49380304 117.59476167 + 21 cross 101.87765421 47.75221042 105.70691653 1.49380304 1.27905582 117.59476167 + 22 cross 183.45287073 91.94550669 91.94550669 1.27905582 1.27905582 124.82435184 + 23 harmonic 16.58040240 109.62517017 + 24 harmonic 17.35339453 114.44875517 + 25 harmonic 17.77569321 132.30806010 + 26 harmonic 31.05808424 89.91290461 + 27 harmonic 35.90327756 119.61990442 + 28 harmonic 65.78425626 120.00645318 + 29 harmonic 31.59874504 120.45871258 + 30 harmonic 43.33676649 120.04493381 + 31 harmonic 62.87326877 119.94842490 + 32 harmonic 75.47920221 117.59298491 + 33 harmonic 76.76979213 124.86144100 + 34 cosine/squared 1689.15160421 180.00000000 + +Dihedral Coeffs + + 1 1 3.73165017 2 -180.00000000 + 2 1 2.24530337 2 -180.00000000 + 3 1 4.66917332 2 -180.00000000 + 4 1 3.98899930 2 -180.00000000 + 5 1 3.29635668 2 -180.00000000 + 6 1 1.54619053 2 -180.00000000 + 7 1 3.86252462 2 -180.00000000 + 8 1 2.05124797 2 -180.00000000 + 9 1 2.35456853 2 -180.00000000 + +Improper Coeffs + + 1 9.10278571 0.00000000 + 2 167.11786187 0.00000000 + 3 18.17859622 0.00000000 + +Pair Coeffs + + 1 0.059000000000 1.820000000000 1.132500000000 # O_HY + 2 0.059000000000 1.820000000000 1.132500000000 # O_CA + 3 0.016000000000 1.600000000000 0.730800000000 # H_HY + 4 0.020000000000 1.620000000000 0.730800000000 # H_PH + 5 0.116000000000 2.360000000000 1.674200000000 # AL + 6 0.056000000000 1.940000000000 1.170300000000 # C_PH + 7 0.056000000000 1.940000000000 1.170300000000 # C_PC + 8 0.056000000000 1.940000000000 1.170300000000 # C_CA + +Atoms + + 1 1 1 -1.2098756939999999460155777342151850 6.7153870720493431534237060986924917 4.2828041318282634719594170746859163 8.5866133816897338704166031675413251 + 2 1 1 -1.2098756939999999460155777342151850 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131 39 + 60 2 148 20 132 40 + 61 2 149 33 133 22 + 62 2 150 34 21 134 + 63 2 151 35 135 23 + 64 2 152 36 136 24 diff --git a/examples/USER/yaff/mil53al/lammps.in b/examples/USER/yaff/mil53al/lammps.in new file mode 100644 index 0000000000..a2b6329bbd --- /dev/null +++ b/examples/USER/yaff/mil53al/lammps.in @@ -0,0 +1,42 @@ +######################################### +#General settings +######################################### +units real +atom_style full +boundary p p p +dielectric 1 + +######################################### +#Force field and system specification +######################################### +special_bonds lj 0.000000 0.000000 1.000000 coul 1.000000 1.000000 1.000000 +pair_style mm3/switch3/coulgauss/long 12.0000 4.0000 +pair_modify table 16 # Accuracy of the table used for real space electrostatics +pair_modify mix arithmetic +pair_modify tail no +bond_style harmonic +angle_style hybrid cosine/periodic cross harmonic cosine/squared +dihedral_style fourier +improper_style distharm +box tilt large + +read_data lammps.data # Data file location +kspace_style pppm 0.0000001 # Ewald accuracy +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes + +######################################### +#Output settings +######################################### +thermo 100 # Provide output every n steps +thermo_style custom step time etotal ke temp pe emol evdwl ecoul elong etail vol press +thermo_modify line multi format float %20.12f + +######################################### +#Sampling options +######################################### +timestep 0.5 # in femtosecond +velocity all create 0.0 5 # initial temperature in Kelvin and random seed +fix 1 all npt temp 300.0 300.0 100.0 tri 2000.0 2000.0 1000.0 tchain 3 mtk yes nreset 1000 +fix_modify 1 energy yes # Add thermo/barostat contributions to energy +run 10000 diff --git a/examples/USER/yaff/mof5/lammps.data b/examples/USER/yaff/mof5/lammps.data new file mode 100644 index 0000000000..acc6f7d3d2 --- /dev/null +++ b/examples/USER/yaff/mof5/lammps.data @@ -0,0 +1,4315 @@ +Generated by yaff2lammps + + 424 atoms + 512 bonds + 1824 angles + 1248 dihedrals + 192 impropers + + 7 atom types + 7 bond types + 29 angle types + 11 dihedral types + 3 improper types + + 0.0000000000000000000000000000000000 26.4070248643267468935391661943867803 xlo xhi + 0.0000000000000000000000000000000000 26.4070252891212220447414438240230083 ylo yhi + 0.0000000000000000000000000000000000 26.4070257154843517355402582325041294 zlo zhi + -0.0000000007111492372846892652846758 -0.0000000000659408828932501509572980 -0.0000000000464737531820980317620204 xy xz yz + +Masses + + 1 65.40900000 # Zn + 2 15.99940000 # O_CE + 3 15.99940000 # O_CA + 4 12.01070000 # C_CA + 5 12.01070000 # C_PH + 6 12.01070000 # C_PC + 7 1.00794000 # H_PH + +Bond Coeffs + + 1 682.36094515 1.27102391 + 2 499.48089314 1.38650552 + 3 328.64606795 1.49449724 + 4 465.15110963 1.39880394 + 5 406.68075027 1.08330871 + 6 107.02127303 2.03268653 + 7 113.67644184 1.98848069 + +Angle Coeffs + + 1 cross 193.48062339 101.27328163 101.27328163 1.27218805 1.27218805 123.91120600 + 2 cross 90.86010618 104.60333096 43.56504880 1.27186911 1.49086906 118.21448172 + 3 cross 90.86010618 43.56504880 104.60333096 1.49086906 1.27186911 118.21448172 + 4 cross 130.81104940 12.67739461 16.17645862 1.39837427 1.38759779 120.07946149 + 5 cross 130.81104940 16.17645862 12.67739461 1.38759779 1.39837427 120.07946149 + 6 cross 11.41676921 30.63883886 25.17734414 1.08331485 1.39837427 119.52155527 + 7 cross 11.41676921 25.17734414 30.63883886 1.39837427 1.08331485 119.52155527 + 8 cross 12.44667401 28.35704887 28.27577085 1.38759779 1.08331485 120.41324047 + 9 cross 12.44667401 28.27577085 28.35704887 1.08331485 1.38759779 120.41324047 + 10 cross 75.95522848 37.17414513 10.05189907 1.49086906 1.39837427 119.94754556 + 11 cross 75.95522848 10.05189907 37.17414513 1.39837427 1.49086906 119.94754556 + 12 cross 144.65705708 -7.34407121 -7.34407121 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181 274 + 190 1 326 273 270 182 + 191 1 327 276 271 183 + 192 1 328 275 184 272 diff --git a/examples/USER/yaff/mof5/lammps.in b/examples/USER/yaff/mof5/lammps.in new file mode 100644 index 0000000000..1decfd77e4 --- /dev/null +++ b/examples/USER/yaff/mof5/lammps.in @@ -0,0 +1,42 @@ +######################################### +#General settings +######################################### +units real +atom_style full +boundary p p p +dielectric 1 + +######################################### +#Force field and system specification +######################################### +special_bonds lj 0.000000 0.000000 1.000000 coul 1.000000 1.000000 1.000000 +pair_style mm3/switch3/coulgauss/long 12.0000 4.0000 +pair_modify table 16 # Accuracy of the table used for real space electrostatics +pair_modify mix arithmetic +pair_modify tail no +bond_style mm3 +angle_style hybrid cross mm3 +dihedral_style fourier +improper_style distharm +box tilt large + +read_data lammps.data # Data file location +kspace_style pppm 0.0000001 # Ewald accuracy +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes + +######################################### +#Output settings +######################################### +thermo 10 # Provide output every n steps +thermo_style custom step time etotal ke temp pe emol evdwl ecoul elong etail vol press +thermo_modify line multi format float %20.12f + +######################################### +#Sampling options +######################################### +timestep 0.5 # in femtosecond +velocity all create 0.0 5 # initial temperature in Kelvin and random seed +fix 1 all npt temp 300.0 300.0 100.0 tri 1.0 1.0 1000.0 tchain 3 mtk yes nreset 1000 +fix_modify 1 energy yes # Add thermo/barostat contributions to energy +run 100