Re: [AMBER] MMPBSA per residue decomposition - Calculation speed

From: David A Case <>
Date: Wed, 31 Mar 2021 08:23:17 -0400

On Wed, Mar 31, 2021, Jatin Kashyap wrote:
>I never did the solution number 3.
>> I would stick with one core, and use parallelization to farm the snapshots
>> out to a number of separate jobs, all running at the same time.

MM-PB/GBSA is completely linear. If you analyze half of your snapshots in
one job, and the other half in a second job, you can just add up the
results. Same for a division of the frames into a smaller number of


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Received on Wed Mar 31 2021 - 05:30:03 PDT
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