Unit conversion for GB parameters.

df390132 · Jason Swails · 17b7569a · df390132
Commit df390132 authored Apr 15, 2014 by Jason Swails
Hide whitespace changes
Inline Side-by-side

Showing with 1 addition and 0 deletions

wrappers/python/simtk/openmm/app/charmmpsffile.py wrappers/python/simtk/openmm/app/charmmpsffile.py +1 -0

No files found.
--- a/wrappers/python/simtk/openmm/app/charmmpsffile.py
+++ b/wrappers/python/simtk/openmm/app/charmmpsffile.py
@@ -867,6 +867,7 @@ class CharmmPsfFile(object):
                radii = _mbondi_radii(self.atom_list)

        length_conv = u.angstrom.conversion_factor_to(u.nanometer)
+        radii = [x * length_conv for x in radii]

        if gb_model is GBn2:
            return zip(radii, screen, alpha, beta, gamma)