Re: [AMBER] How the box info is used

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Wed, 3 Nov 2010 15:01:28 -0700

> I am trying to create a rectangular cuboid system and end up having
> vacuum bubbles while heating the system up to 300 K.

These would be expected with leap, and likely with any program
that doesn't pack atoms carefully. The answer is to use NPT to
equilibrate volume.


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Received on Wed Nov 03 2010 - 15:30:03 PDT
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