the ptraj closestwater command should do what you need
On Tue, Feb 17, 2009 at 8:02 AM, Beale, John <jbeale.stlcop.edu> wrote:
> I am doing MD on a protein in explicit water. I would like to determine
> if, during the simulation, there are single water molecules bridging
> amino acid functional groups. How can I strip off the bulk water and
> leave the water molecules directly associated with the protein in place?
>
>
>
> John Beale
>
>
>
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Received on Wed Feb 18 2009 - 01:18:59 PST
