[AMBER] Use of nscm=0 with MC barostat

From: Ramdhan,Peter A via AMBER <amber.ambermd.org>
Date: Sat, 14 Jan 2023 20:04:27 +0000

In tutorial 3.1 (relaxation of explicit water systems) [https://ambermd.org/tutorials/basic/tutorial13/index.php], they use an nscm=0 variable within their inputs while using the MC barostat but only when restraints are present. Is this always necessary when using restraints with the MC barostat only or just restraints in general during equilibration? I believe I read something regarding artifacts being left behind if this variable is not present while restraints are on but I am not entirely sure.


Peter Ramdhan

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Received on Sat Jan 14 2023 - 12:30:02 PST
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