I have searched the archives and google and was unable to find a
straightforward explanation as to why I am getting this error when I check
my parameter and pdb files created by pytleap with ffgbsa:
Reading parm file (test.leap.prm)
title:
default_name
mm_options: cut=100
mm_options: rgbmax=100
mm_options: diel=C
mm_options: gb=1
iter Total bad vdW elect nonpolar genBorn
frms
ff: 0 nan 1572822.26 nan inf 0.00 -28376.40
nan
id_torus(): Could not find torus for atoms 212 and 6628
I get that the PDB and PRM files aren't talking well to each other. Can
anyone give me any ideas on how to fix this?
cheers,
Charlotte
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Received on Mon May 07 2012 - 16:00:03 PDT
