Thanks for pointing this out. MOE comes with the ff definition file,
which may be translated into an antechamber ATD DEF file. but it
should probably be done by the experts.
Interestingly, the MOE Frosst definition file also includes parm10
parameter set. I presume the combination has been tested?
On Tue, Feb 7, 2012 at 7:57 PM, David A. Case <case.biomaps.rutgers.edu> wrote:
>
> Thanks for the info. One neat thing to do would be to see if one could create
> an ATOMTYPE.PARMFROSST.DEF file that would allow antechamber to automagically
> assign parm.Frosst atom types. Then one could just use the frcmod files
> from parm.Frosst, and you should be set to go.
>
> There is still the question of how to avoid conflicts with Amber atom types
> used for proteins. We probably need advice from the Merck-Frosst people here,
> but some global namespace change may be needed. It doesn't sound like that is
> all that difficult.
>
> ...dac
>
>
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Guanglei Cui
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Received on Wed Feb 08 2012 - 08:00:02 PST
