On Fri, Oct 27, 2017, danilo gonzalez wrote:
>
> I have some troubles to freeze some atoms during an MD calculation. The
> system contains a protein and a water periodic box. In this calculation, i
> want to freeze the protein residues and let the water residues to
> redistribute.
>
> I've also tried to do the same using the ibelly=1 parameter, but the
> freezing is not successful.
Can you say more about "is not successful" means?
Do a belly calculation with constant pressure should probably be disallowed by
the code. You are really messing up the virial calculation by the way that
the belly option works. This might or might not be related to the problem
you are seeing.
...dac
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Received on Fri Oct 27 2017 - 12:30:04 PDT
