On Tue, Feb 07, 2012, Guanglei Cui wrote:
>
> 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/
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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Received on Tue Feb 07 2012 - 17:00:02 PST
