Re: [AMBER] Thermodynamic Integration

From: David A Case <>
Date: Tue, 12 Mar 2013 08:48:01 -0400

On Tue, Mar 12, 2013, Shruti Koulgi wrote:

> I am following the tutorial on "Small molecule binding to T4-lysozyme L99A"
> which uses thermodynamic integration. During execution numgroup (-ng) is 2
> and it is possible to use more than 2 cpu's.

Yes: you can use a even number of cpus (since the number of MPI threads must
be a multiple of the number of groups, and -ng is 2).

Generally speaking, a good way to answer questions like this for yourself is
to just try it (tm).


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Received on Tue Mar 12 2013 - 06:00:06 PDT
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