Re: amber-developers: leap parm and frcmod

From: David A. Case <>
Date: Thu, 29 Mar 2007 15:45:57 -0700

On Thu, Mar 29, 2007, Scott Brozell wrote:
> According to
> "Any or all of the keywords may be missing"
> Note that the leap manual does not say much about frcmod files.
> However, parm94.dat defines the mass of MG and adding merely a NONBOND
> section to a frcmod file does not eliminate this leap complaint:
> For atom: .R<MG2 47>.A<MG 1> Could not find type: MG
> Parameter file was not saved.
> To eliminate the undefined type one must either also add a MASS entry
> for MG into the frcmod or one can add the vdw parameters into parm94.dat.
> Is it the documentation or the behavior that is incorrect ?

Sounds like the documentation: I think(?) that if one wants to a NONBOND
section into a frcmod file, there must also be a MASS command in the same
frcmod file.

Maybe this could be fixed in leap and/or sleap, automagically fixing the

Received on Sun Apr 01 2007 - 06:07:31 PDT
Custom Search