Re: [AMBER] How the box info is used

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Wed, 3 Nov 2010 19:44:53 -0700


I would definitely start with Tom's idea of trying anisotropic scaling.
If all else fails I would definitely try equilibrating with plain NPT
at lower temperatures to see if you can get the right density before
going to NVT and 300K to see if other problems develop.

Another thing that might be interesting to try might be using just one
plane of solute.

One thing I would try is watching the trajectory in VMD to see the
bubbles develop, in case that gives any idea.

In any case, it is a novel problem.


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Received on Wed Nov 03 2010 - 20:00:02 PDT
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