Re: [AMBER] Problem about Sander with large system

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Mon, 24 May 2010 22:50:03 -0700

> Do you think it is because of *ibelly*?

No.

> Is it because Xleap is not be able to assign water
> molecules with correct density and cause this water hole?

Yes, it's a consequence of the superimpose/subtract algorithm.
The solution is constant-pressure equilibration.

Bill

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Received on Mon May 24 2010 - 23:00:09 PDT
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