Re: [AMBER] How does PMEMD handle duplicates in GROUP?

From: David Case <>
Date: Wed, 21 Aug 2019 02:17:02 +0000

On Mon, Aug 19, 2019, Quynh N. Vo wrote:
>I am wondering how PMEMD handle duplicates in GROUP definitions, do they
>get added together or overwritten?

My guess is that you get both restraints applied if there are
duplications, but that is just a guess.

Run a simple experiment, with a single atom being restrained in each of
two groups. Vary the force constants of the different groups, and see
what you get as a restraint energy on the first step.

...good luck....dac

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Received on Tue Aug 20 2019 - 19:30:03 PDT
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