Skip to content

GitLab

Commit 992487c6 authored by peastman's avatar peastman
Browse files

Merge pull request #1133 from rafwiewiora/amberffconv 

Resolve sigma = 0 problems from processAmberForceField
parents b9b2b7a3 e060e7c4
Hide whitespace changes
Inline Side-by-side
Showing with 3 additions and 1 deletion
devtools/forcefield-scripts/processAmberForceField.py
View file @ 992487c6
...@@ -405,8 +405,10 @@ for index, type in enumerate(types): ...@@ -405,8 +405,10 @@ for index, type in enumerate(types):
sigma = (params[0]/params[1])**(1.0/6.0) sigma = (params[0]/params[1])**(1.0/6.0)
epsilon = 4.184*params[1]*params[1]/(4*params[0]) epsilon = 4.184*params[1]*params[1]/(4*params[0])
else: else:
sigma = 0 sigma = 1
epsilon = 0 epsilon = 0
if sigma == 0 or epsilon == 0:
sigma, epsilon = 1, 0
if q != 0 or epsilon != 0: if q != 0 or epsilon != 0:
print """ <Atom type="%d" charge="%s" sigma="%s" epsilon="%s"/>""" % (index, q, sigma, epsilon) print """ <Atom type="%d" charge="%s" sigma="%s" epsilon="%s"/>""" % (index, q, sigma, epsilon)
print " </NonbondedForce>" print " </NonbondedForce>"
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment