Re: [AMBER] EEL become ****** in minimization

From: David A Case <>
Date: Thu, 28 Jul 2016 16:46:38 -0600

On Thu, Jul 28, 2016, Suguru ASAI wrote:
> EEL value in mdout become ******* in minimization and a program failed.
> I would like to solve this problem but don't know where to check or how
> to fix.

Something bad is happening around atoms 560 and 570. Have you set ntc=2
in your input file? This is required for rigid water models. Otherwise
you can get hydrogens arbitrarily close to oxygens on neighboring molecules.


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Received on Thu Jul 28 2016 - 16:00:02 PDT
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