Re: [AMBER] restrain group specification for GPU

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Tue, 10 Aug 2010 09:59:08 -0700

> RES 1 848
> RES 937 939
>
> The first group is for solute. The second group is for three crystal water.

How did you get the xtal waters to come at the end?
Usually it is solute followed by xtal waters (loadpdb of solute+h2o)
followed by the ones that leap solvate adds.

Bill

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Received on Tue Aug 10 2010 - 10:00:07 PDT
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