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).
...dac
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Received on Tue Mar 12 2013 - 06:00:06 PDT
