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
