Re: Problems with OPLS in NAMD

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Mar 11 2009 - 10:26:25 CDT

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You could try deleting the offending line (COMB GEOM) from the parameter
file, which does for charmm what "vdwGeometricSigma on" does for namd.
Best,
Peter

Kalavera_at_gmx.net wrote:
> 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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