Re: [AMBER] best way to umbrella-sample a pseudo-dihedral angle Collective Variable

From: David A Case <>
Date: Wed, 2 Sep 2020 09:10:40 -0400

On Wed, Sep 02, 2020, Akshay Prabhakant wrote:

>since I found out that there is no support for PLUMED in pmemd,

This should not be true (at least, any more). If you are using Amber20, be
sure to apply all updates, since very recent ones update sander and pmemd to
the new plumed API. Older versions of Amber should also work, but it may be
trickier to get going.

Beyond that, check out section 23.4.2, which describes the COM_TORSION
collective variables.

....good luck....dac

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Received on Wed Sep 02 2020 - 06:30:06 PDT
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