## Initialization units real dimension 3 boundary p p p atom_style full processors * * * pair_style hybrid lj/cut/coul/long 12 lj/charmm/coul/long 10 12 pair_modify mix arithmetic bond_style harmonic angle_style charmm dihedral_style charmm special_bonds charmm improper_style harmonic kspace_style pppm 1.0e-5 neighbor 2.0 bin neigh_modify delay 0 every 1 check yes read_data Initial.data ## Parameters pair_coeff 1 1 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 1 2 lj/cut/coul/long 0.00053483001786 3.23378500000000 pair_coeff 1 3 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 1 4 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 1 5 lj/cut/coul/long 0.00045461213886 3.71839000000000 pair_coeff 1 6 lj/cut/coul/long 0.00053483001786 3.23377000000000 pair_coeff 1 7 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 1 8 lj/cut/coul/long 0.00037461652350 4.21493000000000 pair_coeff 1 9 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 1 10 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 1 11 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 1 12 lj/cut/coul/long 0.14219571582857 2.75777000000000 pair_coeff 1 13 lj/cut/coul/long 0.08362846405381 2.77657500000000 pair_coeff 1 14 lj/cut/coul/long 0.07375337280423 2.77657500000000 pair_coeff 1 15 lj/cut/coul/long 0.06107359494904 2.77657500000000 pair_coeff 1 16 lj/cut/coul/long 0.10430302009050 3.36456500000000 pair_coeff 1 17 lj/cut/coul/long 0.07052171296842 3.36456500000000 pair_coeff 1 18 lj/cut/coul/long 0.09329145727236 3.37347500000000 pair_coeff 1 19 lj/cut/coul/long 0.11010198908285 3.40911000000000 pair_coeff 1 20 lj/cut/coul/long 0.13656470993635 3.09730000000000 pair_coeff 1 21 lj/cut/coul/long 0.12590644145555 3.17677000000000 pair_coeff 1 22 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 2 2 lj/cut/coul/long 0.00000184050000 3.30203000000000 pair_coeff 2 3 lj/cut/coul/long 0.00000000000000 1.65101500000000 pair_coeff 2 4 lj/cut/coul/long 0.00053483001786 3.23378500000000 pair_coeff 2 5 lj/cut/coul/long 0.00000156444779 3.78663500000000 pair_coeff 2 6 lj/cut/coul/long 0.00000184050000 3.30201500000000 pair_coeff 2 7 lj/cut/coul/long 0.00053483001786 3.23378500000000 pair_coeff 2 8 lj/cut/coul/long 0.00000128916046 4.28317500000000 pair_coeff 2 9 lj/cut/coul/long 0.00053483001786 3.23378500000000 pair_coeff 2 10 lj/cut/coul/long 0.00053483001786 3.23378500000000 pair_coeff 2 11 lj/cut/coul/long 0.00053483001786 3.23378500000000 pair_coeff 2 12 lj/cut/coul/long 0.00048933531448 2.82601500000000 pair_coeff 2 13 lj/cut/coul/long 0.00028778898520 2.84482000000000 pair_coeff 2 14 lj/cut/coul/long 0.00025380602830 2.84482000000000 pair_coeff 2 15 lj/cut/coul/long 0.00021017135866 2.84482000000000 pair_coeff 2 16 lj/cut/coul/long 0.00035893592743 3.43281000000000 pair_coeff 2 17 lj/cut/coul/long 0.00024268498099 3.43281000000000 pair_coeff 2 18 lj/cut/coul/long 0.00032104205332 3.44172000000000 pair_coeff 2 19 lj/cut/coul/long 0.00037889180514 3.47735500000000 pair_coeff 2 20 lj/cut/coul/long 0.00046995744488 3.16554500000000 pair_coeff 2 21 lj/cut/coul/long 0.00043327935561 3.24501500000000 pair_coeff 2 22 lj/cut/coul/long 0.00000000000000 1.65101500000000 pair_coeff 3 3 lj/cut/coul/long 0.00000000000000 0.00000000000000 pair_coeff 3 4 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 3 5 lj/cut/coul/long 0.00000000000000 2.13562000000000 pair_coeff 3 6 lj/cut/coul/long 0.00000000000000 1.65100000000000 pair_coeff 3 7 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 3 8 lj/cut/coul/long 0.00000000000000 2.63216000000000 pair_coeff 3 9 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 3 10 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 3 11 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 3 12 lj/cut/coul/long 0.00000000000000 1.17500000000000 pair_coeff 3 13 lj/cut/coul/long 0.00000000000000 1.19380500000000 pair_coeff 3 14 lj/cut/coul/long 0.00000000000000 1.19380500000000 pair_coeff 3 15 lj/cut/coul/long 0.00000000000000 1.19380500000000 pair_coeff 3 16 lj/cut/coul/long 0.00000000000000 1.78179500000000 pair_coeff 3 17 lj/cut/coul/long 0.00000000000000 1.78179500000000 pair_coeff 3 18 lj/cut/coul/long 0.00000000000000 1.79070500000000 pair_coeff 3 19 lj/cut/coul/long 0.00000000000000 1.82634000000000 pair_coeff 3 20 lj/cut/coul/long 0.00000000000000 1.51453000000000 pair_coeff 3 21 lj/cut/coul/long 0.00000000000000 1.59400000000000 pair_coeff 3 22 lj/cut/coul/long 0.00000000000000 0.00000000000000 pair_coeff 4 4 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 4 5 lj/cut/coul/long 0.00045461213886 3.71839000000000 pair_coeff 4 6 lj/cut/coul/long 0.00053483001786 3.23377000000000 pair_coeff 4 7 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 4 8 lj/cut/coul/long 0.00037461652350 4.21493000000000 pair_coeff 4 9 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 4 10 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 4 11 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 4 12 lj/cut/coul/long 0.14219571582857 2.75777000000000 pair_coeff 4 13 lj/cut/coul/long 0.08362846405381 2.77657500000000 pair_coeff 4 14 lj/cut/coul/long 0.07375337280423 2.77657500000000 pair_coeff 4 15 lj/cut/coul/long 0.06107359494904 2.77657500000000 pair_coeff 4 16 lj/cut/coul/long 0.10430302009050 3.36456500000000 pair_coeff 4 17 lj/cut/coul/long 0.07052171296842 3.36456500000000 pair_coeff 4 18 lj/cut/coul/long 0.09329145727236 3.37347500000000 pair_coeff 4 19 lj/cut/coul/long 0.11010198908285 3.40911000000000 pair_coeff 4 20 lj/cut/coul/long 0.13656470993635 3.09730000000000 pair_coeff 4 21 lj/cut/coul/long 0.12590644145555 3.17677000000000 pair_coeff 4 22 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 5 5 lj/cut/coul/long 0.00000132980000 4.27124000000000 pair_coeff 5 6 lj/cut/coul/long 0.00000156444779 3.78662000000000 pair_coeff 5 7 lj/cut/coul/long 0.00045461213886 3.71839000000000 pair_coeff 5 8 lj/cut/coul/long 0.00000109580236 4.76778000000000 pair_coeff 5 9 lj/cut/coul/long 0.00045461213886 3.71839000000000 pair_coeff 5 10 lj/cut/coul/long 0.00045461213886 3.71839000000000 pair_coeff 5 11 lj/cut/coul/long 0.00045461213886 3.71839000000000 pair_coeff 5 12 lj/cut/coul/long 0.00041594107756 3.31062000000000 pair_coeff 5 13 lj/cut/coul/long 0.00024462420158 3.32942500000000 pair_coeff 5 14 lj/cut/coul/long 0.00021573826735 3.32942500000000 pair_coeff 5 15 lj/cut/coul/long 0.00017864825776 3.32942500000000 pair_coeff 5 16 lj/cut/coul/long 0.00030509998361 3.91741500000000 pair_coeff 5 17 lj/cut/coul/long 0.00020628523941 3.91741500000000 pair_coeff 5 18 lj/cut/coul/long 0.00027288972132 3.92632500000000 pair_coeff 5 19 lj/cut/coul/long 0.00032206272681 3.96196000000000 pair_coeff 5 20 lj/cut/coul/long 0.00039946964841 3.65015000000000 pair_coeff 5 21 lj/cut/coul/long 0.00036829281828 3.72962000000000 pair_coeff 5 22 lj/cut/coul/long 0.00000000000000 2.13562000000000 pair_coeff 6 6 lj/cut/coul/long 0.00000184050000 3.30200000000000 pair_coeff 6 7 lj/cut/coul/long 0.00053483001786 3.23377000000000 pair_coeff 6 8 lj/cut/coul/long 0.00000128916046 4.28316000000000 pair_coeff 6 9 lj/cut/coul/long 0.00053483001786 3.23377000000000 pair_coeff 6 10 lj/cut/coul/long 0.00053483001786 3.23377000000000 pair_coeff 6 11 lj/cut/coul/long 0.00053483001786 3.23377000000000 pair_coeff 6 12 lj/cut/coul/long 0.00048933531448 2.82600000000000 pair_coeff 6 13 lj/cut/coul/long 0.00028778898520 2.84480500000000 pair_coeff 6 14 lj/cut/coul/long 0.00025380602830 2.84480500000000 pair_coeff 6 15 lj/cut/coul/long 0.00021017135866 2.84480500000000 pair_coeff 6 16 lj/cut/coul/long 0.00035893592743 3.43279500000000 pair_coeff 6 17 lj/cut/coul/long 0.00024268498099 3.43279500000000 pair_coeff 6 18 lj/cut/coul/long 0.00032104205332 3.44170500000000 pair_coeff 6 19 lj/cut/coul/long 0.00037889180514 3.47734000000000 pair_coeff 6 20 lj/cut/coul/long 0.00046995744488 3.16553000000000 pair_coeff 6 21 lj/cut/coul/long 0.00043327935561 3.24500000000000 pair_coeff 6 22 lj/cut/coul/long 0.00000000000000 1.65100000000000 pair_coeff 7 7 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 7 8 lj/cut/coul/long 0.00037461652350 4.21493000000000 pair_coeff 7 9 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 7 10 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 7 11 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 7 12 lj/cut/coul/long 0.14219571582857 2.75777000000000 pair_coeff 7 13 lj/cut/coul/long 0.08362846405381 2.77657500000000 pair_coeff 7 14 lj/cut/coul/long 0.07375337280423 2.77657500000000 pair_coeff 7 15 lj/cut/coul/long 0.06107359494904 2.77657500000000 pair_coeff 7 16 lj/cut/coul/long 0.10430302009050 3.36456500000000 pair_coeff 7 17 lj/cut/coul/long 0.07052171296842 3.36456500000000 pair_coeff 7 18 lj/cut/coul/long 0.09329145727236 3.37347500000000 pair_coeff 7 19 lj/cut/coul/long 0.11010198908285 3.40911000000000 pair_coeff 7 20 lj/cut/coul/long 0.13656470993635 3.09730000000000 pair_coeff 7 21 lj/cut/coul/long 0.12590644145555 3.17677000000000 pair_coeff 7 22 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 8 8 lj/cut/coul/long 0.00000090298000 5.26432000000000 pair_coeff 8 9 lj/cut/coul/long 0.00037461652350 4.21493000000000 pair_coeff 8 10 lj/cut/coul/long 0.00037461652350 4.21493000000000 pair_coeff 8 11 lj/cut/coul/long 0.00037461652350 4.21493000000000 pair_coeff 8 12 lj/cut/coul/long 0.00034275019767 3.80716000000000 pair_coeff 8 13 lj/cut/coul/long 0.00020157901677 3.82596500000000 pair_coeff 8 14 lj/cut/coul/long 0.00017777598263 3.82596500000000 pair_coeff 8 15 lj/cut/coul/long 0.00014721249947 3.82596500000000 pair_coeff 8 16 lj/cut/coul/long 0.00025141320570 4.41395500000000 pair_coeff 8 17 lj/cut/coul/long 0.00016998635239 4.41395500000000 pair_coeff 8 18 lj/cut/coul/long 0.00022487080735 4.42286500000000 pair_coeff 8 19 lj/cut/coul/long 0.00026539110761 4.45850000000000 pair_coeff 8 20 lj/cut/coul/long 0.00032917715595 4.14669000000000 pair_coeff 8 21 lj/cut/coul/long 0.00030348634236 4.22616000000000 pair_coeff 8 22 lj/cut/coul/long 0.00000000000000 2.63216000000000 pair_coeff 9 9 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 9 10 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 9 11 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 9 12 lj/cut/coul/long 0.14219571582857 2.75777000000000 pair_coeff 9 13 lj/cut/coul/long 0.08362846405381 2.77657500000000 pair_coeff 9 14 lj/cut/coul/long 0.07375337280423 2.77657500000000 pair_coeff 9 15 lj/cut/coul/long 0.06107359494904 2.77657500000000 pair_coeff 9 16 lj/cut/coul/long 0.10430302009050 3.36456500000000 pair_coeff 9 17 lj/cut/coul/long 0.07052171296842 3.36456500000000 pair_coeff 9 18 lj/cut/coul/long 0.09329145727236 3.37347500000000 pair_coeff 9 19 lj/cut/coul/long 0.11010198908285 3.40911000000000 pair_coeff 9 20 lj/cut/coul/long 0.13656470993635 3.09730000000000 pair_coeff 9 21 lj/cut/coul/long 0.12590644145555 3.17677000000000 pair_coeff 9 22 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 10 10 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 10 11 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 10 12 lj/cut/coul/long 0.14219571582857 2.75777000000000 pair_coeff 10 13 lj/cut/coul/long 0.08362846405381 2.77657500000000 pair_coeff 10 14 lj/cut/coul/long 0.07375337280423 2.77657500000000 pair_coeff 10 15 lj/cut/coul/long 0.06107359494904 2.77657500000000 pair_coeff 10 16 lj/cut/coul/long 0.10430302009050 3.36456500000000 pair_coeff 10 17 lj/cut/coul/long 0.07052171296842 3.36456500000000 pair_coeff 10 18 lj/cut/coul/long 0.09329145727236 3.37347500000000 pair_coeff 10 19 lj/cut/coul/long 0.11010198908285 3.40911000000000 pair_coeff 10 20 lj/cut/coul/long 0.13656470993635 3.09730000000000 pair_coeff 10 21 lj/cut/coul/long 0.12590644145555 3.17677000000000 pair_coeff 10 22 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 11 11 lj/cut/coul/long 0.15541600000000 3.16554000000000 pair_coeff 11 12 lj/cut/coul/long 0.14219571582857 2.75777000000000 pair_coeff 11 13 lj/cut/coul/long 0.08362846405381 2.77657500000000 pair_coeff 11 14 lj/cut/coul/long 0.07375337280423 2.77657500000000 pair_coeff 11 15 lj/cut/coul/long 0.06107359494904 2.77657500000000 pair_coeff 11 16 lj/cut/coul/long 0.10430302009050 3.36456500000000 pair_coeff 11 17 lj/cut/coul/long 0.07052171296842 3.36456500000000 pair_coeff 11 18 lj/cut/coul/long 0.09329145727236 3.37347500000000 pair_coeff 11 19 lj/cut/coul/long 0.11010198908285 3.40911000000000 pair_coeff 11 20 lj/cut/coul/long 0.13656470993635 3.09730000000000 pair_coeff 11 21 lj/cut/coul/long 0.12590644145555 3.17677000000000 pair_coeff 11 22 lj/cut/coul/long 0.00000000000000 1.58277000000000 pair_coeff 12 12 lj/cut/coul/long 0.13010000000000 2.35000000000000 pair_coeff 12 13 lj/cut/coul/long 0.07651470446914 2.36880500000000 pair_coeff 12 14 lj/cut/coul/long 0.06747962655498 2.36880500000000 pair_coeff 12 15 lj/cut/coul/long 0.05587843949145 2.36880500000000 pair_coeff 12 16 lj/cut/coul/long 0.09543060305793 2.95679500000000 pair_coeff 12 17 lj/cut/coul/long 0.06452286416457 2.95679500000000 pair_coeff 12 18 lj/cut/coul/long 0.08535572622853 2.96570500000000 pair_coeff 12 19 lj/cut/coul/long 0.10073628938967 3.00134000000000 pair_coeff 12 20 lj/cut/coul/long 0.12494798917950 2.68953000000000 pair_coeff 12 21 lj/cut/coul/long 0.11519635410897 2.76900000000000 pair_coeff 12 22 lj/cut/coul/long 0.00000000000000 1.17500000000000 pair_coeff 13 13 lj/charmm/coul/long 0.04500000000000 2.38761000000000 0.04500000000000 2.38761000000000 pair_coeff 13 14 lj/charmm/coul/long 0.03968626966597 2.38761000000000 0.03968626966597 2.38761000000000 pair_coeff 13 15 lj/charmm/coul/long 0.03286335345031 2.38761000000000 0.03286335345031 2.38761000000000 pair_coeff 13 16 lj/charmm/coul/long 0.05612486080161 2.97560000000000 0.05612486080161 2.97560000000000 pair_coeff 13 17 lj/charmm/coul/long 0.03794733192202 2.97560000000000 0.02121320343560 2.88651500000000 pair_coeff 13 18 lj/charmm/coul/long 0.05019960159204 2.98451000000000 0.02121320343560 2.88651500000000 pair_coeff 13 19 lj/charmm/coul/long 0.05924525297439 3.02014500000000 0.02121320343560 2.88651500000000 pair_coeff 13 20 lj/charmm/coul/long 0.07348469228350 2.70833500000000 0.07348469228350 2.70833500000000 pair_coeff 13 21 lj/charmm/coul/long 0.06774953874382 2.78780500000000 0.06774953874382 2.78780500000000 pair_coeff 13 22 lj/charmm/coul/long 0.00000000000000 1.19380500000000 0.00000000000000 1.19380500000000 pair_coeff 14 14 lj/charmm/coul/long 0.03500000000000 2.38761000000000 0.03500000000000 2.38761000000000 pair_coeff 14 15 lj/charmm/coul/long 0.02898275349238 2.38761000000000 0.02898275349238 2.38761000000000 pair_coeff 14 16 lj/charmm/coul/long 0.04949747468306 2.97560000000000 0.04949747468306 2.97560000000000 pair_coeff 14 17 lj/charmm/coul/long 0.03346640106136 2.97560000000000 0.01870828693387 2.88651500000000 pair_coeff 14 18 lj/charmm/coul/long 0.04427188724236 2.98451000000000 0.01870828693387 2.88651500000000 pair_coeff 14 19 lj/charmm/coul/long 0.05224940191045 3.02014500000000 0.01870828693387 2.88651500000000 pair_coeff 14 20 lj/charmm/coul/long 0.06480740698408 2.70833500000000 0.06480740698408 2.70833500000000 pair_coeff 14 21 lj/charmm/coul/long 0.05974947698516 2.78780500000000 0.05974947698516 2.78780500000000 pair_coeff 14 22 lj/charmm/coul/long 0.00000000000000 1.19380500000000 0.00000000000000 1.19380500000000 pair_coeff 15 15 lj/charmm/coul/long 0.02400000000000 2.38761000000000 0.02400000000000 2.38761000000000 pair_coeff 15 16 lj/charmm/coul/long 0.04098780306384 2.97560000000000 0.04098780306384 2.97560000000000 pair_coeff 15 17 lj/charmm/coul/long 0.02771281292110 2.97560000000000 0.01549193338483 2.88651500000000 pair_coeff 15 18 lj/charmm/coul/long 0.03666060555965 2.98451000000000 0.01549193338483 2.88651500000000 pair_coeff 15 19 lj/charmm/coul/long 0.04326661530557 3.02014500000000 0.01549193338483 2.88651500000000 pair_coeff 15 20 lj/charmm/coul/long 0.05366563145999 2.70833500000000 0.05366563145999 2.70833500000000 pair_coeff 15 21 lj/charmm/coul/long 0.04947726750741 2.78780500000000 0.04947726750741 2.78780500000000 pair_coeff 15 22 lj/charmm/coul/long 0.00000000000000 1.19380500000000 0.00000000000000 1.19380500000000 pair_coeff 16 16 lj/charmm/coul/long 0.07000000000000 3.56359000000000 0.07000000000000 3.56359000000000 pair_coeff 16 17 lj/charmm/coul/long 0.04732863826480 3.56359000000000 0.02645751311065 3.47450500000000 pair_coeff 16 18 lj/charmm/coul/long 0.06260990336999 3.57250000000000 0.02645751311065 3.47450500000000 pair_coeff 16 19 lj/charmm/coul/long 0.07389181280764 3.60813500000000 0.02645751311065 3.47450500000000 pair_coeff 16 20 lj/charmm/coul/long 0.09165151389912 3.29632500000000 0.09165151389912 3.29632500000000 pair_coeff 16 21 lj/charmm/coul/long 0.08449852069711 3.37579500000000 0.08449852069711 3.37579500000000 pair_coeff 16 22 lj/charmm/coul/long 0.00000000000000 1.78179500000000 0.00000000000000 1.78179500000000 pair_coeff 17 17 lj/charmm/coul/long 0.03200000000000 3.56359000000000 0.01000000000000 3.38542000000000 pair_coeff 17 18 lj/charmm/coul/long 0.04233202097703 3.57250000000000 0.01000000000000 3.38542000000000 pair_coeff 17 19 lj/charmm/coul/long 0.04995998398719 3.60813500000000 0.01000000000000 3.38542000000000 pair_coeff 17 20 lj/charmm/coul/long 0.06196773353932 3.29632500000000 0.03464101615138 3.20724000000000 pair_coeff 17 21 lj/charmm/coul/long 0.05713142742834 3.37579500000000 0.03193743884534 3.28671000000000 pair_coeff 17 22 lj/charmm/coul/long 0.00000000000000 1.78179500000000 0.00000000000000 1.69271000000000 pair_coeff 18 18 lj/charmm/coul/long 0.05600000000000 3.58141000000000 0.01000000000000 3.38542000000000 pair_coeff 18 19 lj/charmm/coul/long 0.06609084656743 3.61704500000000 0.01000000000000 3.38542000000000 pair_coeff 18 20 lj/charmm/coul/long 0.08197560612768 3.30523500000000 0.03464101615138 3.20724000000000 pair_coeff 18 21 lj/charmm/coul/long 0.07557777451076 3.38470500000000 0.03193743884534 3.28671000000000 pair_coeff 18 22 lj/charmm/coul/long 0.00000000000000 1.79070500000000 0.00000000000000 1.69271000000000 pair_coeff 19 19 lj/charmm/coul/long 0.07800000000000 3.65268000000000 0.01000000000000 3.38542000000000 pair_coeff 19 20 lj/charmm/coul/long 0.09674709297958 3.34087000000000 0.03464101615138 3.20724000000000 pair_coeff 19 21 lj/charmm/coul/long 0.08919641248391 3.42034000000000 0.03193743884534 3.28671000000000 pair_coeff 19 22 lj/charmm/coul/long 0.00000000000000 1.82634000000000 0.00000000000000 1.69271000000000 pair_coeff 20 20 lj/charmm/coul/long 0.12000000000000 3.02906000000000 0.12000000000000 3.02906000000000 pair_coeff 20 21 lj/charmm/coul/long 0.11063453348751 3.10853000000000 0.11063453348751 3.10853000000000 pair_coeff 20 22 lj/charmm/coul/long 0.00000000000000 1.51453000000000 0.00000000000000 1.51453000000000 pair_coeff 21 21 lj/charmm/coul/long 0.10200000000000 3.18800000000000 0.10200000000000 3.18800000000000 pair_coeff 21 22 lj/charmm/coul/long 0.00000000000000 1.59400000000000 0.00000000000000 1.59400000000000 pair_coeff 22 22 lj/charmm/coul/long 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 ## Group group MMT type <> 1 11 group Other subtract all MMT group MMT1 id <> 1 1328 group MMT2 id <> 1329 2656 ## Setting timestep 1.0 thermo 10000 thermo_style custom step temp ke pe pzz lz vol #c_1 c_2[1] c_2[2] c_2[3] c_3[1] c_3[2] c_3[3] c_4[1] c_4[2] c_4[3] fix 1 all shake 0.0001 10 0 b 1 7 9 10 11 a 23 fix 3 MMT1 momentum 1 angular rescale ## NPT fix 2 all npt temp 300 300 $(100*dt) z 1 1 $(1000*dt) dump 1 all custom 10000 All.dump id type x y z q mass run 100000000