Re: [AMBER] Fwd: ESURF term error in a one-step sander calculation

From: case <>
Date: Tue, 15 Feb 2011 15:49:54 -0500

On Tue, Feb 15, 2011, Yao-Chi Chen wrote:

> gbsa = 2,

OK: the key point is that you are using gbsa=2, which I did not realize
before; my tests were with gbsa=1. Now I can reproduce the problem, as
can other developers (just run a 1-step minimization with gbsa=2). We'll
have to try to track this down.


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Received on Tue Feb 15 2011 - 13:00:04 PST
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