added gromos ff

Author: simongravelle

level2/polymer-in-water/PARM.lammps

@@ -21,50 +21,44 @@
 # ⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠻⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣦⡀⠀⠈⠉⠛⠛⠓⠚⠋⠉⠁⠀⠀⠀⠀⠀⠀⠀
 # ⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠙⠻⠿⣿⣿⣿⣿⡿⠟⠋⠀
 
-mass 1 15.9994 # PEG O
-mass 2 12.011 # PEG C
-mass 3 1.008 # PEG H
-mass 4 1.008 # PEG H
-mass 5 12.011 # PEG C
-mass 6 15.9994 # PEG O
-mass 7 15.9994 # PEG O
+mass 1 15.9994 # PEG O (GROMOS 54A7)
+mass 2 12.011 # PEG C (GROMOS 54A7)
+mass 3 1.008 # PEG H (GROMOS 54A7)
+mass 4 1.008 # PEG H (GROMOS 54A7)
+mass 5 12.011 # PEG C (GROMOS 54A7)
+mass 6 15.9994 # PEG O (GROMOS 54A7)
+mass 7 15.9994 # PEG O (GROMOS 54A7)
 mass 8 15.9994 # H2O O (SPC/Fw)
 mass 9 1.008 # H2O H (SPC/Fw)
 
-pair_coeff 1 1 0.25265643 2.8491607 
-pair_coeff 2 2 0.06630155 3.5811794 
-pair_coeff 3 3 0.028293679 2.373408 
-pair_coeff 4 4 0.0 0.0 
-pair_coeff 5 5 0.24501823 2.8114421 
-pair_coeff 6 6 0.11949714 3.1000042 
-pair_coeff 7 7 0.11949714 3.1000042 
+pair_coeff 1 1 0.2526 2.8492 # PEG O (GROMOS 54A7)
+pair_coeff 2 2 0.0663 3.5812 # PEG C (GROMOS 54A7)
+pair_coeff 3 3 0.0283 2.3734 # PEG H (GROMOS 54A7)
+pair_coeff 4 4 0.0 0.0 # PEG H (GROMOS 54A7)
+pair_coeff 5 5 0.2450 2.8114 # PEG C (GROMOS 54A7)
+pair_coeff 6 6 0.1195 3.1000 # PEG O (GROMOS 54A7)
+pair_coeff 7 7 0.1195 3.1000 # PEG O (GROMOS 54A7)
 pair_coeff 8 8 0.155 3.165  # H2O O (SPC/Fw)
 pair_coeff 9 9 0.0 0.0 # H2O H (SPC/Fw)
 
-bond_coeff 1 400.05737 1.4
-bond_coeff 2 400.0343 1.53
-bond_coeff 3 155.35373 1.42
-bond_coeff 4 143.40344 1.11
-bond_coeff 5 621.4149 0.938
-bond_coeff 6 1059.162 1.012 # H2O O-H (SPC/Fw)
+bond_coeff 1 1109.2926 1.12 
+bond_coeff 2 399.7916 1.43 
+bond_coeff 3 299.8440 1.52 
+bond_coeff 4 400.0343 1.53 
+bond_coeff 5 310.7075 1.41 
+bond_coeff 6 179.2543 0.971 
+bond_coeff 7 1059.162 1.012 # H2O O-H (SPC/Fw)
 
-angle_coeff 1 47.555878 103.0 
-angle_coeff 2 50.17089 108.0 
-angle_coeff 3 30.173132 109.5 
-angle_coeff 4 47.69405 109.5 
-angle_coeff 5 55.12715 109.5 
-angle_coeff 6 47.634956 109.6 
-angle_coeff 7 55.113907 111.0 
-angle_coeff 8 59.79372 115.0 
-angle_coeff 9 52.476738 107.57 
-angle_coeff 10 54.956596 107.6 
-angle_coeff 11 54.993103 110.3 
-angle_coeff 12 55.0234 111.4 
-angle_coeff 13 30.173132 110.0 
-angle_coeff 14 509.99622 112.0 
-angle_coeff 15 75.90 113.24 # H2O H-O-H (SPC/Fw)
-
-dihedral_coeff 1 0.30114722 1 3 
-dihedral_coeff 2 1.414914 1 3 
-dihedral_coeff 3 0.0 1 1 
+angle_coeff 1 47.6940 109.5 
+angle_coeff 2 55.1271 109.5 
+angle_coeff 3 47.6350 109.6 
+angle_coeff 4 55.1139 111.0 
+angle_coeff 5 54.9931 110.3 
+angle_coeff 6 180.4602 109.0 
+angle_coeff 7 30.1731 110.0 
+angle_coeff 8 75.90 113.24 # H2O H-O-H (SPC/Fw)
 
+dihedral_coeff 1 0.3011 1 3 
+dihedral_coeff 2 1.4149 1 3 
+dihedral_coeff 3 0.2390 -1 3 
+dihedral_coeff 4 0.0 1 1

…mer-in-water/singlePEG/atb_files/peg.mol …ymer-in-water/mergePEGH2O/PEG-GROMOS.mollevel2/polymer-in-water/singlePEG/atb_files/peg.mol renamed to level2/polymer-in-water/mergePEGH2O/PEG-GROMOS.mol level2/polymer-in-water/singlePEG/atb_files/peg.mol renamed to level2/polymer-in-water/mergePEGH2O/PEG-GROMOS.mol

@@ -0,0 +1,37 @@
+# LAMMPS parameter file 
+# Created using atb2lammps 
+# https://github.com/simongravelle/atb2lammps
+
+mass 1 15.9994 
+mass 2 12.011 
+mass 3 1.008 
+mass 4 1.008 
+mass 5 12.011 
+mass 6 15.9994 
+
+pair_coeff 1 1 0.2526 2.8492
+pair_coeff 2 2 0.0663 3.5812
+pair_coeff 3 3 0.0283 2.3734
+pair_coeff 4 4 0.0 0.0 
+pair_coeff 5 5 0.2450 2.8114
+pair_coeff 6 6 0.1195 3.1000
+
+bond_coeff 1 1109.2926 1.12 
+bond_coeff 2 399.7916 1.43 
+bond_coeff 3 299.8440 1.52 
+bond_coeff 4 400.0343 1.53 
+bond_coeff 5 310.7075 1.41 
+bond_coeff 6 179.2543 0.971 
+
+angle_coeff 1 47.6940 109.5 
+angle_coeff 2 55.1271 109.5 
+angle_coeff 3 47.6350 109.6 
+angle_coeff 4 55.1139 111.0 
+angle_coeff 5 54.9931 110.3 
+angle_coeff 6 180.4602 109.0 
+angle_coeff 7 30.1731 110.0 
+
+dihedral_coeff 1 0.3011 1 3 
+dihedral_coeff 2 1.4149 1 3 
+dihedral_coeff 3 0.2390 -1 3 
+dihedral_coeff 4 0.0 1 1