Re: [AMBER] Energy abrupt rise in Energy minimization

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Wed, 4 Aug 2010 11:33:21 -0700

> When I was running Energy minimization, the energy sharply increased
> and the work was aborted. What's could be the reason for this case?

Do you have any custom-designed ligands? If so, how did you
assign atom types?

You could try running without restraint to see if that helps.

Bill

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Received on Wed Aug 04 2010 - 12:00:04 PDT
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