deploy: 53c5660

Author: simongravelle

lammpstutorials-inputs/level2/polymer-in-water/PARM.lammps

@@ -47,7 +47,7 @@ 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 7 529.581 1.012 # H2O O-H (SPC/Fw)
+bond_coeff 7 1059.162 1.012 # H2O O-H (SPC/Fw)
 
 angle_coeff 1 47.6940 109.5 
 angle_coeff 2 55.1271 109.5 
@@ -56,7 +56,7 @@ 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 37.95 113.24 # H2O H-O-H (SPC/Fw)
+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 

lammpstutorials-inputs/level2/polymer-in-water/mergePEGH2O/input.lammps

@@ -26,7 +26,7 @@ atom_style full
 bond_style harmonic
 angle_style harmonic
 dihedral_style harmonic
-pair_style lj/cut/coul/long 10
+pair_style lj/cut/coul/long 12
 kspace_style pppm 1e-5
 special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 1.0 angle yes dihedral yes
 

lammpstutorials-inputs/level2/polymer-in-water/pullonPEG/input.lammps

@@ -28,7 +28,7 @@ atom_style full
 bond_style harmonic
 angle_style harmonic
 dihedral_style harmonic
-pair_style lj/cut/coul/long 10
+pair_style lj/cut/coul/long 12
 kspace_style pppm 1e-5
 special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 1.0 angle yes dihedral yes