[AMBER] SHAKE not available for parallel runs

From: CHAMI F. <fatima.chami.durham.ac.uk>
Date: Wed, 7 Mar 2012 20:30:51 -0000

Dear All,

I am wondering if it will be a possible to use SHAKE Algorithm with all bonds constrained and run it in parallel in the next release.

DL-poly code uses the same algorithm for parallel runs with all bond constrained.

the need for keeping the structure close to QM structure ...

many thanks
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Received on Wed Mar 07 2012 - 13:00:03 PST
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