On Mon, Feb 13, 2012, Peter Eastman wrote:
>
> One other question: is it safe to assume that water molecules will
> always be called "WAT" in prmptop files?
As Brian says: "no". I think the name is only used to identify residues
that should use SETTLE rather than SHAKE for constraints (see jfastw), and
even there, there is an option to use some name other that "WAT".
....dac
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Received on Tue Feb 14 2012 - 12:30:03 PST
