On Thu, Mar 29, 2007, Scott Brozell wrote:
>
> According to
> http://amber.scripps.edu/formats.html#frcmod
> "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
documentation....
...dac
Received on Sun Apr 01 2007 - 06:07:31 PDT
