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). 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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Received on Tue Feb 07 2012 - 10:30:02 PST
