Re: [AMBER] vlimit exceeded after 10ns MD

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Mon, 26 Jul 2010 18:13:30 -0700

> Your input file looks fine to me, but you might try setting ntx=7 -- I can't
> remember exactly when we changed the code to read the box information from
> the restart file, even when ntx=5.

One way to see if you are being bitten by ntx=5 + older amber version
is to plot out your volume or density for all segments of the run. It
will show resetting to the initial value at each restart if ntx=7
should have been set.

This is worth graphing anyway since it could show a trend related to
the vlimit problem (increasing box size).


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Received on Mon Jul 26 2010 - 18:30:05 PDT
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