AMBER Archive (2009)

Subject: Re: [AMBER] (no subject)

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue Feb 17 2009 - 07:10:49 CST


the ptraj closestwater command should do what you need

On Tue, Feb 17, 2009 at 8:02 AM, Beale, John <jbeale_at_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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