## Initialization units real dimension 3 boundary p p f 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 kspace_modify slab 3.0 neighbor 2.0 bin neigh_modify delay 0 every 1 check yes read_data MMTNa_PAAS_Water0.data #extra/atom/types 2 extra/bond/types 1 extra/angle/types 1 ## Add water region Add block 0.65 61.66 0.473 53.01 10 70 units box molecule Water H2O_TIP3P.data boff 15 aoff 26 label AddWater variable i loop 700 variable CoordX file WaterCoordX.dat variable CoordY file WaterCoordY.dat variable CoordZ file WaterCoordZ.dat create_atoms 21 single ${CoordX} ${CoordY} ${CoordZ} mol Water 78910 units box next i next CoordX next CoordY next CoordZ jump MMTNa_PAAS_CreateWater.in AddWater ## Parameters pair_coeff 1 1 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 1 2 lj/cut/coul/long 0.00053478713718 3.23373835655000 pair_coeff 1 3 lj/cut/coul/long 0.00000000000000 1.58276004395000 pair_coeff 1 4 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 1 5 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 1 6 lj/cut/coul/long 0.00037462116918 4.21492297835000 pair_coeff 1 7 lj/cut/coul/long 0.00045459564843 3.71842100975000 pair_coeff 1 8 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 1 9 lj/cut/coul/long 0.11657402072832 2.80240038895000 pair_coeff 1 10 lj/cut/coul/long 0.08362857500879 2.77656432625805 pair_coeff 1 11 lj/cut/coul/long 0.07375347065732 2.77656432625805 pair_coeff 1 12 lj/cut/coul/long 0.06107367597910 2.77656432625805 pair_coeff 1 13 lj/cut/coul/long 0.08455267571402 1.78276680617251 pair_coeff 1 14 lj/cut/coul/long 0.12341316143427 3.09728786478858 pair_coeff 1 15 lj/cut/coul/long 0.10430315847567 3.36455748023068 pair_coeff 1 16 lj/cut/coul/long 0.07052180653387 3.36455748023068 pair_coeff 1 17 lj/cut/coul/long 0.09329158104781 3.37346646741208 pair_coeff 1 18 lj/cut/coul/long 0.11010213516186 3.40910241613769 pair_coeff 1 19 lj/cut/coul/long 0.13656489112506 3.09728786478858 pair_coeff 1 20 lj/cut/coul/long 0.13656489112506 3.09728786478858 pair_coeff 1 21 lj/cut/coul/long 0.17278742090222 3.15519628146770 pair_coeff 1 22 lj/cut/coul/long 0.12590660850329 3.17676004395000 pair_coeff 1 23 lj/cut/coul/long 0.00000000000000 1.58276004395000 pair_coeff 2 2 lj/cut/coul/long 0.00000184020000 3.30195662520000 pair_coeff 2 3 lj/cut/coul/long 0.00000000000000 1.65097831260000 pair_coeff 2 4 lj/cut/coul/long 0.00053478713718 3.23373835655000 pair_coeff 2 5 lj/cut/coul/long 0.00053478713718 3.23373835655000 pair_coeff 2 6 lj/cut/coul/long 0.00000128906966 4.28314124700000 pair_coeff 2 7 lj/cut/coul/long 0.00000156426147 3.78663927840000 pair_coeff 2 8 lj/cut/coul/long 0.00053478713718 3.23373835655000 pair_coeff 2 9 lj/cut/coul/long 0.00040113065186 2.87061865760000 pair_coeff 2 10 lj/cut/coul/long 0.00028776552955 2.84478259490805 pair_coeff 2 11 lj/cut/coul/long 0.00025378534237 2.84478259490805 pair_coeff 2 12 lj/cut/coul/long 0.00021015422908 2.84478259490805 pair_coeff 2 13 lj/cut/coul/long 0.00029094535569 1.85098507482250 pair_coeff 2 14 lj/cut/coul/long 0.00042466410256 3.16550613343858 pair_coeff 2 15 lj/cut/coul/long 0.00035890667311 3.43277574888068 pair_coeff 2 16 lj/cut/coul/long 0.00024266520146 3.43277574888068 pair_coeff 2 17 lj/cut/coul/long 0.00032101588746 3.44168473606208 pair_coeff 2 18 lj/cut/coul/long 0.00037886092435 3.47732068478769 pair_coeff 2 19 lj/cut/coul/long 0.00046991914198 3.16550613343858 pair_coeff 2 20 lj/cut/coul/long 0.00046991914198 3.16550613343858 pair_coeff 2 21 lj/cut/coul/long 0.00059456069497 3.22341455011770 pair_coeff 2 22 lj/cut/coul/long 0.00043324404208 3.24497831260000 pair_coeff 2 23 lj/cut/coul/long 0.00000000000000 1.65097831260000 pair_coeff 3 3 lj/cut/coul/long 0.00000000000000 0.00000000000000 pair_coeff 3 4 lj/cut/coul/long 0.00000000000000 1.58276004395000 pair_coeff 3 5 lj/cut/coul/long 0.00000000000000 1.58276004395000 pair_coeff 3 6 lj/cut/coul/long 0.00000000000000 2.63216293440000 pair_coeff 3 7 lj/cut/coul/long 0.00000000000000 2.13566096580000 pair_coeff 3 8 lj/cut/coul/long 0.00000000000000 1.58276004395000 pair_coeff 3 9 lj/cut/coul/long 0.00000000000000 1.21964034500000 pair_coeff 3 10 lj/cut/coul/long 0.00000000000000 1.19380428230806 pair_coeff 3 11 lj/cut/coul/long 0.00000000000000 1.19380428230806 pair_coeff 3 12 lj/cut/coul/long 0.00000000000000 1.19380428230806 pair_coeff 3 13 lj/cut/coul/long 0.00000000000000 0.20000676222250 pair_coeff 3 14 lj/cut/coul/long 0.00000000000000 1.51452782083858 pair_coeff 3 15 lj/cut/coul/long 0.00000000000000 1.78179743628068 pair_coeff 3 16 lj/cut/coul/long 0.00000000000000 1.78179743628068 pair_coeff 3 17 lj/cut/coul/long 0.00000000000000 1.79070642346208 pair_coeff 3 18 lj/cut/coul/long 0.00000000000000 1.82634237218770 pair_coeff 3 19 lj/cut/coul/long 0.00000000000000 1.51452782083858 pair_coeff 3 20 lj/cut/coul/long 0.00000000000000 1.51452782083858 pair_coeff 3 21 lj/cut/coul/long 0.00000000000000 1.57243623751770 pair_coeff 3 22 lj/cut/coul/long 0.00000000000000 1.59400000000000 pair_coeff 3 23 lj/cut/coul/long 0.00000000000000 0.00000000000000 pair_coeff 4 4 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 4 5 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 4 6 lj/cut/coul/long 0.00037462116918 4.21492297835000 pair_coeff 4 7 lj/cut/coul/long 0.00045459564843 3.71842100975000 pair_coeff 4 8 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 4 9 lj/cut/coul/long 0.11657402072832 2.80240038895000 pair_coeff 4 10 lj/cut/coul/long 0.08362857500879 2.77656432625805 pair_coeff 4 11 lj/cut/coul/long 0.07375347065732 2.77656432625805 pair_coeff 4 12 lj/cut/coul/long 0.06107367597910 2.77656432625805 pair_coeff 4 13 lj/cut/coul/long 0.08455267571402 1.78276680617251 pair_coeff 4 14 lj/cut/coul/long 0.12341316143427 3.09728786478858 pair_coeff 4 15 lj/cut/coul/long 0.10430315847567 3.36455748023068 pair_coeff 4 16 lj/cut/coul/long 0.07052180653387 3.36455748023068 pair_coeff 4 17 lj/cut/coul/long 0.09329158104781 3.37346646741208 pair_coeff 4 18 lj/cut/coul/long 0.11010213516186 3.40910241613769 pair_coeff 4 19 lj/cut/coul/long 0.13656489112506 3.09728786478858 pair_coeff 4 20 lj/cut/coul/long 0.13656489112506 3.09728786478858 pair_coeff 4 21 lj/cut/coul/long 0.17278742090222 3.15519628146770 pair_coeff 4 22 lj/cut/coul/long 0.12590660850329 3.17676004395000 pair_coeff 4 23 lj/cut/coul/long 0.00000000000000 1.58276004395000 pair_coeff 5 5 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 5 6 lj/cut/coul/long 0.00037462116918 4.21492297835000 pair_coeff 5 7 lj/cut/coul/long 0.00045459564843 3.71842100975000 pair_coeff 5 8 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 5 9 lj/cut/coul/long 0.11657402072832 2.80240038895000 pair_coeff 5 10 lj/cut/coul/long 0.08362857500879 2.77656432625805 pair_coeff 5 11 lj/cut/coul/long 0.07375347065732 2.77656432625805 pair_coeff 5 12 lj/cut/coul/long 0.06107367597910 2.77656432625805 pair_coeff 5 13 lj/cut/coul/long 0.08455267571402 1.78276680617251 pair_coeff 5 14 lj/cut/coul/long 0.12341316143427 3.09728786478858 pair_coeff 5 15 lj/cut/coul/long 0.10430315847567 3.36455748023068 pair_coeff 5 16 lj/cut/coul/long 0.07052180653387 3.36455748023068 pair_coeff 5 17 lj/cut/coul/long 0.09329158104781 3.37346646741208 pair_coeff 5 18 lj/cut/coul/long 0.11010213516186 3.40910241613769 pair_coeff 5 19 lj/cut/coul/long 0.13656489112506 3.09728786478858 pair_coeff 5 20 lj/cut/coul/long 0.13656489112506 3.09728786478858 pair_coeff 5 21 lj/cut/coul/long 0.17278742090222 3.15519628146770 pair_coeff 5 22 lj/cut/coul/long 0.12590660850329 3.17676004395000 pair_coeff 5 23 lj/cut/coul/long 0.00000000000000 1.58276004395000 pair_coeff 6 6 lj/cut/coul/long 0.00000090300000 5.26432586880000 pair_coeff 6 7 lj/cut/coul/long 0.00000109577329 4.76782390020000 pair_coeff 6 8 lj/cut/coul/long 0.00037462116918 4.21492297835000 pair_coeff 6 9 lj/cut/coul/long 0.00028099410652 3.85180327940000 pair_coeff 6 10 lj/cut/coul/long 0.00020158124913 3.82596721670806 pair_coeff 6 11 lj/cut/coul/long 0.00017777795139 3.82596721670806 pair_coeff 6 12 lj/cut/coul/long 0.00014721412976 3.82596721670806 pair_coeff 6 13 lj/cut/coul/long 0.00020380873387 2.83216969662250 pair_coeff 6 14 lj/cut/coul/long 0.00029747941105 4.14669075523858 pair_coeff 6 15 lj/cut/coul/long 0.00025141598994 4.41396037068068 pair_coeff 6 16 lj/cut/coul/long 0.00016998823489 4.41396037068068 pair_coeff 6 17 lj/cut/coul/long 0.00022487329766 4.42286935786208 pair_coeff 6 18 lj/cut/coul/long 0.00026539404666 4.45850530658770 pair_coeff 6 19 lj/cut/coul/long 0.00032918080138 4.14669075523858 pair_coeff 6 20 lj/cut/coul/long 0.00032918080138 4.14669075523858 pair_coeff 6 21 lj/cut/coul/long 0.00041649285708 4.20459917191770 pair_coeff 6 22 lj/cut/coul/long 0.00030348970328 4.22616293440000 pair_coeff 6 23 lj/cut/coul/long 0.00000000000000 2.63216293440000 pair_coeff 7 7 lj/cut/coul/long 0.00000132970000 4.27132193160000 pair_coeff 7 8 lj/cut/coul/long 0.00045459564843 3.71842100975000 pair_coeff 7 9 lj/cut/coul/long 0.00034098099245 3.35530131080000 pair_coeff 7 10 lj/cut/coul/long 0.00024461500363 3.32946524810805 pair_coeff 7 11 lj/cut/coul/long 0.00021573015552 3.32946524810805 pair_coeff 7 12 lj/cut/coul/long 0.00017864154052 3.32946524810805 pair_coeff 7 13 lj/cut/coul/long 0.00024731801390 2.33566772802250 pair_coeff 7 14 lj/cut/coul/long 0.00036098559528 3.65018878663858 pair_coeff 7 15 lj/cut/coul/long 0.00030508851175 3.91745840208068 pair_coeff 7 16 lj/cut/coul/long 0.00020627748302 3.91745840208068 pair_coeff 7 17 lj/cut/coul/long 0.00027287946057 3.92636738926208 pair_coeff 7 18 lj/cut/coul/long 0.00032205061714 3.96200333798769 pair_coeff 7 19 lj/cut/coul/long 0.00039945462821 3.65018878663858 pair_coeff 7 20 lj/cut/coul/long 0.00039945462821 3.65018878663858 pair_coeff 7 21 lj/cut/coul/long 0.00050540614361 3.70809720331770 pair_coeff 7 22 lj/cut/coul/long 0.00036827897035 3.72966096580000 pair_coeff 7 23 lj/cut/coul/long 0.00000000000000 2.13566096580000 pair_coeff 8 8 lj/cut/coul/long 0.15541641240000 3.16552008790000 pair_coeff 8 9 lj/cut/coul/long 0.11657402072832 2.80240038895000 pair_coeff 8 10 lj/cut/coul/long 0.08362857500879 2.77656432625805 pair_coeff 8 11 lj/cut/coul/long 0.07375347065732 2.77656432625805 pair_coeff 8 12 lj/cut/coul/long 0.06107367597910 2.77656432625805 pair_coeff 8 13 lj/cut/coul/long 0.08455267571402 1.78276680617251 pair_coeff 8 14 lj/cut/coul/long 0.12341316143427 3.09728786478858 pair_coeff 8 15 lj/cut/coul/long 0.10430315847567 3.36455748023068 pair_coeff 8 16 lj/cut/coul/long 0.07052180653387 3.36455748023068 pair_coeff 8 17 lj/cut/coul/long 0.09329158104781 3.37346646741208 pair_coeff 8 18 lj/cut/coul/long 0.11010213516186 3.40910241613769 pair_coeff 8 19 lj/cut/coul/long 0.13656489112506 3.09728786478858 pair_coeff 8 20 lj/cut/coul/long 0.13656489112506 3.09728786478858 pair_coeff 8 21 lj/cut/coul/long 0.17278742090222 3.15519628146770 pair_coeff 8 22 lj/cut/coul/long 0.12590660850329 3.17676004395000 pair_coeff 8 23 lj/cut/coul/long 0.00000000000000 1.58276004395000 pair_coeff 9 9 lj/charmm/coul/long 0.08743930000000 2.43928069000000 0.08743930000000 2.43928069000000 pair_coeff 9 10 lj/charmm/coul/long 0.06272773310108 2.41344462730805 0.06272773310108 2.41344462730805 pair_coeff 9 11 lj/charmm/coul/long 0.05532066069743 2.41344462730805 0.05532066069743 2.41344462730805 pair_coeff 9 12 lj/charmm/coul/long 0.04580985920083 2.41344462730805 0.04580985920083 2.41344462730805 pair_coeff 9 13 lj/charmm/coul/long 0.06342087826576 1.41964710722250 0.06342087826576 1.41964710722250 pair_coeff 9 14 lj/charmm/coul/long 0.09256917089399 2.73416816583858 0.09256917089399 2.73416816583858 pair_coeff 9 15 lj/charmm/coul/long 0.07823522863774 3.00143778128068 0.07823522863774 3.00143778128068 pair_coeff 9 16 lj/charmm/coul/long 0.05289666908228 3.00143778128068 0.02957013696282 2.91234790946664 pair_coeff 9 17 lj/charmm/coul/long 0.06997571578769 3.01034676846208 0.02957013696282 2.91234790946664 pair_coeff 9 18 lj/charmm/coul/long 0.08258489813519 3.04598271718769 0.02957013696282 2.91234790946664 pair_coeff 9 19 lj/charmm/coul/long 0.10243395921275 2.73416816583858 0.10243395921275 2.46689855039647 pair_coeff 9 20 lj/charmm/coul/long 0.10243395921275 2.73416816583858 0.10243395921275 2.73416816583858 pair_coeff 9 21 lj/charmm/coul/long 0.12960358610008 2.79207658251770 0.12960358610008 2.79207658251770 pair_coeff 9 22 lj/charmm/coul/long 0.09443944408985 2.81364034500000 0.09443944408985 2.81364034500000 pair_coeff 9 23 lj/charmm/coul/long 0.00000000000000 1.21964034500000 0.00000000000000 1.21964034500000 pair_coeff 10 10 lj/charmm/coul/long 0.04500000000000 2.38760856461611 0.04500000000000 2.38760856461611 pair_coeff 10 11 lj/charmm/coul/long 0.03968626966597 2.38760856461611 0.03968626966597 2.38760856461611 pair_coeff 10 12 lj/charmm/coul/long 0.03286335345031 2.38760856461611 0.03286335345031 2.38760856461611 pair_coeff 10 13 lj/charmm/coul/long 0.04549725266431 1.39381104453056 0.04549725266431 1.39381104453056 pair_coeff 10 14 lj/charmm/coul/long 0.06640783086354 2.70833210314663 0.06640783086354 2.70833210314663 pair_coeff 10 15 lj/charmm/coul/long 0.05612486080161 2.97560171858874 0.05612486080161 2.97560171858874 pair_coeff 10 16 lj/charmm/coul/long 0.03794733192202 2.97560171858874 0.02121320343560 2.88651184677470 pair_coeff 10 17 lj/charmm/coul/long 0.05019960159204 2.98451070577013 0.02121320343560 2.88651184677470 pair_coeff 10 18 lj/charmm/coul/long 0.05924525297439 3.02014665449575 0.02121320343560 2.88651184677470 pair_coeff 10 19 lj/charmm/coul/long 0.07348469228350 2.70833210314663 0.07348469228350 2.44106248770453 pair_coeff 10 20 lj/charmm/coul/long 0.07348469228350 2.70833210314663 0.07348469228350 2.70833210314663 pair_coeff 10 21 lj/charmm/coul/long 0.09297580330387 2.76624051982575 0.09297580330387 2.76624051982575 pair_coeff 10 22 lj/charmm/coul/long 0.06774953874382 2.78780428230806 0.06774953874382 2.78780428230806 pair_coeff 10 23 lj/charmm/coul/long 0.00000000000000 1.19380428230806 0.00000000000000 1.19380428230806 pair_coeff 11 11 lj/charmm/coul/long 0.03500000000000 2.38760856461611 0.03500000000000 2.38760856461611 pair_coeff 11 12 lj/charmm/coul/long 0.02898275349238 2.38760856461611 0.02898275349238 2.38760856461611 pair_coeff 11 13 lj/charmm/coul/long 0.04012480529548 1.39381104453056 0.04012480529548 1.39381104453056 pair_coeff 11 14 lj/charmm/coul/long 0.05856620185739 2.70833210314663 0.05856620185739 2.70833210314663 pair_coeff 11 15 lj/charmm/coul/long 0.04949747468306 2.97560171858874 0.04949747468306 2.97560171858874 pair_coeff 11 16 lj/charmm/coul/long 0.03346640106136 2.97560171858874 0.01870828693387 2.88651184677470 pair_coeff 11 17 lj/charmm/coul/long 0.04427188724236 2.98451070577013 0.01870828693387 2.88651184677470 pair_coeff 11 18 lj/charmm/coul/long 0.05224940191045 3.02014665449575 0.01870828693387 2.88651184677470 pair_coeff 11 19 lj/charmm/coul/long 0.06480740698408 2.70833210314663 0.06480740698408 2.44106248770453 pair_coeff 11 20 lj/charmm/coul/long 0.06480740698408 2.70833210314663 0.06480740698408 2.70833210314663 pair_coeff 11 21 lj/charmm/coul/long 0.08199695116283 2.76624051982575 0.08199695116283 2.76624051982575 pair_coeff 11 22 lj/charmm/coul/long 0.05974947698516 2.78780428230806 0.05974947698516 2.78780428230806 pair_coeff 11 23 lj/charmm/coul/long 0.00000000000000 1.19380428230806 0.00000000000000 1.19380428230806 pair_coeff 12 12 lj/charmm/coul/long 0.02400000000000 2.38760856461611 0.02400000000000 2.38760856461611 pair_coeff 12 13 lj/charmm/coul/long 0.03322649545167 1.39381104453056 0.03322649545167 1.39381104453056 pair_coeff 12 14 lj/charmm/coul/long 0.04849742261193 2.70833210314663 0.04849742261193 2.70833210314663 pair_coeff 12 15 lj/charmm/coul/long 0.04098780306384 2.97560171858874 0.04098780306384 2.97560171858874 pair_coeff 12 16 lj/charmm/coul/long 0.02771281292110 2.97560171858874 0.01549193338483 2.88651184677470 pair_coeff 12 17 lj/charmm/coul/long 0.03666060555965 2.98451070577013 0.01549193338483 2.88651184677470 pair_coeff 12 18 lj/charmm/coul/long 0.04326661530557 3.02014665449575 0.01549193338483 2.88651184677470 pair_coeff 12 19 lj/charmm/coul/long 0.05366563145999 2.70833210314663 0.05366563145999 2.44106248770453 pair_coeff 12 20 lj/charmm/coul/long 0.05366563145999 2.70833210314663 0.05366563145999 2.70833210314663 pair_coeff 12 21 lj/charmm/coul/long 0.06789992636226 2.76624051982575 0.06789992636226 2.76624051982575 pair_coeff 12 22 lj/charmm/coul/long 0.04947726750741 2.78780428230806 0.04947726750741 2.78780428230806 pair_coeff 12 23 lj/charmm/coul/long 0.00000000000000 1.19380428230806 0.00000000000000 1.19380428230806 pair_coeff 13 13 lj/charmm/coul/long 0.04600000000000 0.40001352444501 0.04600000000000 0.40001352444501 pair_coeff 13 14 lj/charmm/coul/long 0.06714164132638 1.71453458306108 0.06714164132638 1.71453458306108 pair_coeff 13 15 lj/charmm/coul/long 0.05674504383644 1.98180419850319 0.05674504383644 1.98180419850319 pair_coeff 13 16 lj/charmm/coul/long 0.03836665218650 1.98180419850319 0.02144761058953 1.89271432668915 pair_coeff 13 17 lj/charmm/coul/long 0.05075431016180 1.99071318568458 0.02144761058953 1.89271432668915 pair_coeff 13 18 lj/charmm/coul/long 0.05989991652749 2.02634913441020 0.02144761058953 1.89271432668915 pair_coeff 13 19 lj/charmm/coul/long 0.07429670248403 1.71453458306108 0.07429670248403 1.44726496761898 pair_coeff 13 20 lj/charmm/coul/long 0.07429670248403 1.71453458306108 0.07429670248403 1.71453458306108 pair_coeff 13 21 lj/charmm/coul/long 0.09400319143518 1.77244299974020 0.09400319143518 1.77244299974020 pair_coeff 13 22 lj/charmm/coul/long 0.06849817515817 1.79400676222251 0.06849817515817 1.79400676222251 pair_coeff 13 23 lj/charmm/coul/long 0.00000000000000 0.20000676222250 0.00000000000000 0.20000676222250 pair_coeff 14 14 lj/charmm/coul/long 0.09800000000000 3.02905564167715 0.09800000000000 3.02905564167715 pair_coeff 14 15 lj/charmm/coul/long 0.08282511696339 3.29632525711926 0.08282511696339 3.29632525711926 pair_coeff 14 16 lj/charmm/coul/long 0.05600000000000 3.29632525711926 0.03130495168500 3.20723538530522 pair_coeff 14 17 lj/charmm/coul/long 0.07408103670981 3.30523424430065 0.03130495168500 3.20723538530522 pair_coeff 14 18 lj/charmm/coul/long 0.08742997197758 3.34087019302627 0.03130495168500 3.20723538530522 pair_coeff 14 19 lj/charmm/coul/long 0.10844353369381 3.02905564167715 0.10844353369381 2.76178602623505 pair_coeff 14 20 lj/charmm/coul/long 0.10844353369381 3.02905564167715 0.10844353369381 3.02905564167715 pair_coeff 14 21 lj/charmm/coul/long 0.13720714267122 3.08696405835627 0.13720714267122 3.08696405835627 pair_coeff 14 22 lj/charmm/coul/long 0.09997999799960 3.10852782083858 0.09997999799960 3.10852782083858 pair_coeff 14 23 lj/charmm/coul/long 0.00000000000000 1.51452782083858 0.00000000000000 1.51452782083858 pair_coeff 15 15 lj/charmm/coul/long 0.07000000000000 3.56359487256136 0.07000000000000 3.56359487256136 pair_coeff 15 16 lj/charmm/coul/long 0.04732863826480 3.56359487256136 0.02645751311065 3.47450500074733 pair_coeff 15 17 lj/charmm/coul/long 0.06260990336999 3.57250385974276 0.02645751311065 3.47450500074733 pair_coeff 15 18 lj/charmm/coul/long 0.07389181280764 3.60813980846838 0.02645751311065 3.47450500074733 pair_coeff 15 19 lj/charmm/coul/long 0.09165151389912 3.29632525711926 0.09165151389912 3.02905564167716 pair_coeff 15 20 lj/charmm/coul/long 0.09165151389912 3.29632525711926 0.09165151389912 3.29632525711926 pair_coeff 15 21 lj/charmm/coul/long 0.11596120040772 3.35423367379838 0.11596120040772 3.35423367379838 pair_coeff 15 22 lj/charmm/coul/long 0.08449852069711 3.37579743628068 0.08449852069711 3.37579743628068 pair_coeff 15 23 lj/charmm/coul/long 0.00000000000000 1.78179743628068 0.00000000000000 1.78179743628068 pair_coeff 16 16 lj/charmm/coul/long 0.03200000000000 3.56359487256136 0.01000000000000 3.38541512893329 pair_coeff 16 17 lj/charmm/coul/long 0.04233202097703 3.57250385974276 0.01000000000000 3.38541512893329 pair_coeff 16 18 lj/charmm/coul/long 0.04995998398719 3.60813980846838 0.01000000000000 3.38541512893329 pair_coeff 16 19 lj/charmm/coul/long 0.06196773353932 3.29632525711926 0.03464101615138 2.93996576986312 pair_coeff 16 20 lj/charmm/coul/long 0.06196773353932 3.29632525711926 0.03464101615138 3.20723538530522 pair_coeff 16 21 lj/charmm/coul/long 0.07840408152641 3.35423367379838 0.04382921400162 3.26514380198434 pair_coeff 16 22 lj/charmm/coul/long 0.05713142742834 3.37579743628068 0.03193743884534 3.28670756446664 pair_coeff 16 23 lj/charmm/coul/long 0.00000000000000 1.78179743628068 0.00000000000000 1.69270756446664 pair_coeff 17 17 lj/charmm/coul/long 0.05600000000000 3.58141284692416 0.01000000000000 3.38541512893329 pair_coeff 17 18 lj/charmm/coul/long 0.06609084656743 3.61704879564977 0.01000000000000 3.38541512893329 pair_coeff 17 19 lj/charmm/coul/long 0.08197560612768 3.30523424430065 0.03464101615138 2.93996576986312 pair_coeff 17 20 lj/charmm/coul/long 0.08197560612768 3.30523424430065 0.03464101615138 3.20723538530522 pair_coeff 17 21 lj/charmm/coul/long 0.10371885074566 3.36314266097978 0.04382921400162 3.26514380198434 pair_coeff 17 22 lj/charmm/coul/long 0.07557777451076 3.38470642346208 0.03193743884534 3.28670756446664 pair_coeff 17 23 lj/charmm/coul/long 0.00000000000000 1.79070642346208 0.00000000000000 1.69270756446664 pair_coeff 18 18 lj/charmm/coul/long 0.07800000000000 3.65268474437539 0.01000000000000 3.38541512893329 pair_coeff 18 19 lj/charmm/coul/long 0.09674709297958 3.34087019302627 0.03464101615138 2.93996576986312 pair_coeff 18 20 lj/charmm/coul/long 0.09674709297958 3.34087019302627 0.03464101615138 3.20723538530522 pair_coeff 18 21 lj/charmm/coul/long 0.12240833304967 3.39877860970539 0.04382921400162 3.26514380198434 pair_coeff 18 22 lj/charmm/coul/long 0.08919641248391 3.42034237218770 0.03193743884534 3.28670756446664 pair_coeff 18 23 lj/charmm/coul/long 0.00000000000000 1.82634237218770 0.00000000000000 1.69270756446664 pair_coeff 19 19 lj/charmm/coul/long 0.12000000000000 3.02905564167715 0.12000000000000 2.49451641079295 pair_coeff 19 20 lj/charmm/coul/long 0.12000000000000 3.02905564167715 0.12000000000000 2.76178602623505 pair_coeff 19 21 lj/charmm/coul/long 0.15182885101324 3.08696405835627 0.15182885101324 2.81969444291417 pair_coeff 19 22 lj/charmm/coul/long 0.11063453348751 3.10852782083858 0.11063453348751 2.84125820539647 pair_coeff 19 23 lj/charmm/coul/long 0.00000000000000 1.51452782083858 0.00000000000000 1.24725820539647 pair_coeff 20 20 lj/charmm/coul/long 0.12000000000000 3.02905564167715 0.12000000000000 3.02905564167715 pair_coeff 20 21 lj/charmm/coul/long 0.15182885101324 3.08696405835627 0.15182885101324 3.08696405835627 pair_coeff 20 22 lj/charmm/coul/long 0.11063453348751 3.10852782083858 0.11063453348751 3.10852782083858 pair_coeff 20 23 lj/charmm/coul/long 0.00000000000000 1.51452782083858 0.00000000000000 1.51452782083858 pair_coeff 21 21 lj/charmm/coul/long 0.19210000000000 3.14487247503540 0.19210000000000 3.14487247503540 pair_coeff 21 22 lj/charmm/coul/long 0.13997928418162 3.16643623751770 0.13997928418162 3.16643623751770 pair_coeff 21 23 lj/charmm/coul/long 0.00000000000000 1.57243623751770 0.00000000000000 1.57243623751770 pair_coeff 22 22 lj/charmm/coul/long 0.10200000000000 3.18800000000000 0.10200000000000 3.18800000000000 pair_coeff 22 23 lj/charmm/coul/long 0.00000000000000 1.59400000000000 0.00000000000000 1.59400000000000 pair_coeff 23 23 lj/charmm/coul/long 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 ## Group group MMT type <> 1 8 group Na type 9 group PAA type <> 10 21 group CO type 20 group COO type 19 group OH type 21 group PAA_Na union PAA Na group Water type 22 23 group Ow type 22 group Hw type 23 group Solution subtract all MMT region LowerWall block EDGE EDGE EDGE EDGE -4 -1 units box region UpperWall block EDGE EDGE EDGE EDGE 78 81 units box ## Setting timestep 1.0 thermo 10000 compute 1 Solution temp thermo_style custom step temp ke pe pzz lz c_1 log none fix 1 MMT setforce 0 0 0 velocity all create 5 888888 mom yes rot yes dist gaussian loop geom velocity MMT set 0 0 0 min_style sd minimize 1.0e-15 1.0e-15 10000 100000 fix 2 all shake 0.0001 10 0 b 11 13 14 15 16 a 27 fix 3 all oneway 1 LowerWall z fix 4 all oneway 1 UpperWall -z ## Heat and NVT reset_timestep 0 fix 5 Solution nvt temp 5 300 $(100*dt) dump 1 all custom 10000 All.dump id type x y z q mass dump 2 PAA custom 10000 PAA.dump id type xu yu zu q mass dump 3 Na custom 10000 Na.dump id type x y z q mass dump 4 CO custom 10000 CO.dump id type x y z q mass dump 5 COO custom 10000 COO.dump id type x y z q mass dump 6 OH custom 10000 OH.dump id type x y z q mass dump 7 PAA_Na custom 10000 PAA_Na.dump id type x y z q mass dump 8 Ow custom 10000 Ow.dump id type x y z q mass dump 9 Hw custom 10000 Hw.dump id type x y z q mass dump_modify 1 sort id dump_modify 2 sort id dump_modify 3 sort id dump_modify 4 sort id dump_modify 5 sort id dump_modify 6 sort id dump_modify 7 sort id dump_modify 8 sort id dump_modify 9 sort id restart 2000000 MMTNa_PAAS_Water25%.data run 10000 unfix 5 fix 6 Solution nvt temp 300 300 $(100*dt) run 100000000 write_data MMTNa_PAAS_Water25%.data