Skip to content

Commit 4c10fc2

Browse files
committed
fixed density tutorial water
1 parent 6d85d26 commit 4c10fc2

6 files changed

Lines changed: 10648 additions & 10048 deletions

File tree

level2/polymer-in-water/PARM.lammps

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -47,7 +47,7 @@ bond_coeff 3 299.8440 1.52
4747
bond_coeff 4 400.0343 1.53
4848
bond_coeff 5 310.7075 1.41
4949
bond_coeff 6 179.2543 0.971
50-
bond_coeff 7 1059.162 1.012 # H2O O-H (SPC/Fw)
50+
bond_coeff 7 529.581 1.012 # H2O O-H (SPC/Fw)
5151

5252
angle_coeff 1 47.6940 109.5
5353
angle_coeff 2 55.1271 109.5
@@ -56,7 +56,7 @@ angle_coeff 4 55.1139 111.0
5656
angle_coeff 5 54.9931 110.3
5757
angle_coeff 6 180.4602 109.0
5858
angle_coeff 7 30.1731 110.0
59-
angle_coeff 8 75.90 113.24 # H2O H-O-H (SPC/Fw)
59+
angle_coeff 8 37.95 113.24 # H2O H-O-H (SPC/Fw)
6060

6161
dihedral_coeff 1 0.3011 1 3
6262
dihedral_coeff 2 1.4149 1 3

0 commit comments

Comments
 (0)