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