On Wed, Apr 05, 2017, Karolina Mitusińska (Markowska) wrote:
>
> thanks for your response.
> I would like to have two (or more) residues, named for example CRY for
> crystal water and WAT for water from the water box, both treated by pmemd
> like water residues.
Just to restate what Hannes said, in different words: just note down the
residue numbers that correspond to the "crystal" waters, and use residue
numbers rather than names to follow their behavior during a simulation.
....good luck...dac
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Received on Wed Apr 05 2017 - 05:00:04 PDT
