On Tue, Feb 7, 2012 at 1:16 PM, Guanglei Cui
<amber.mail.archive.gmail.com>wrote:
> Tom and Dave,
>
> I found Parm.Frosst was released to CCL.net (Google knows it all). If
> you follow the link below, you can download the parm/frcmod files and
> some test sets. The atom types are the upper case Amber types (not
> gaff).
Then how do we avoid parm.frosst parameters from overwriting the Amber
protein parameters? I've looked at the parm files and they declare some of
the same atom types that Amber uses for their force fields...
Or is this not supposed to be used with Amber force fields in the same
topology?
> One way to use it in MD is to use MOE to assign atom types and
> save it to a mol2 file. Unfortunately, MOE doesn't save the assigned
> atom types. One has to modify it manually to the corresponding
> Parm.Frosst types.
>
> I haven't used it for real. I'm not aware if anyone else at GSK is
> testing it. It'll be great if we can share our experience here.
>
> http://www.ccl.net/cca/data/parm_at_Frosst/
>
> Regards,
> Guanglei
>
> On Sun, Feb 5, 2012 at 9:11 AM, case <case.biomaps.rutgers.edu> wrote:
> > On Wed, Feb 01, 2012, thomas.fox.boehringer-ingelheim.com wrote:
> >>
> >> is anybody working on implementing Chris Bayly's parmfrosst force field
> in
> >> antechamber? It seems there are a number of issues and inconsistencies
> that
> >> probably should be resolved to avoid a number of "almost parm.frosst"
> force
> >> fields where everybody has changed/improved things differently. Please
> >> contact me offline for more details.
> >> Chris - I don't have your current e-mail address, if you read this:
> can you
> >> drop me a line?
> >>
> >
> > I'm guessing that in fact no one is working on this right now. You might
> > try to contact Junmei Wang directly (junmwang.yahoo.com), since he often
> > doesn't follow this reflector.
> >
> > ...dac
> >
> >
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>
>
>
> --
> Guanglei Cui
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Feb 07 2012 - 11:00:02 PST
