Hello,
On Fri, Nov 5, 2010 at 6:26 PM, TJ Mustard <mustardt.onid.orst.edu> wrote:
>
>
> Hi all,
>
> Brand new to the AMBER mailing list and I have some questions about AMBER
> 11
> before the group buys a copy.
>
> 1. Does AMBER 11 with GPU run FEP caculations?
>
No. GPU does basic MD only for right now (with various options: GB models,
PME, etc.). See this site:
http://ambermd.org/gpus/
It does not do *advanced* stuff like TI or FEP or anything of the like yet.
> This is my biggest issue with GROMACS.
>
> 2. If AMBER can do the above is the speed up similar to MD run speed
> improvements?
>
The speedup is indicated on the above website
Hope this helps,
Jason
>
> We already use AMBER (antechamber, acpype, and gaussian) for our force
> fields, what we want is GPU speed, and that means FEP.
>
>
> Thank you,
>
> TJ Mustard
> Email: mustardt.onid.orst.edu
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri Nov 05 2010 - 20:30:02 PDT
