Problems with OPLS in NAMD

From: Kalavera_at_gmx.net
Date: Wed Mar 11 2009 - 04:32:56 CDT

Dear NAMD community,
for my current project, I tried to use the OPLS forcefields of Prof. C.L. Brooks III (opls.rtf and opls.prm) with NAMD, but as you can imagine there came up some problems. The simulation crashed with this error output:

Reason: FATAL ERROR: BAD vdW FORMAT IN CHARMM PARAMETER FILE
LINE=*COMB GEOM*

FATAL ERROR: BAD vdW FORMAT IN CHARMM PARAMETER FILE
LINE=*COMB GEOM*

Charm++ fatal error:
FATAL ERROR: BAD vdW FORMAT IN CHARMM PARAMETER FILE
LINE=*COMB GEOM*

I have activated the "vdwGeometricSigma" calculation method, but no changes appeared. Thx for your help and time,
you M.Kalavera
 

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