On Thu, Nov 03, 2016, Stacyann Nelson wrote:
>
> 3. ATOMIC COORDINATES AND VELOCITIESERROR:
> Problem reading coordinates or velocities from heat_4_RA48.rst
This usually means that there are "**" characters in the restart file,
indicating values that are too large to fit in the required format.
This in turn means that something bad is likely to have happened during the
simulation (unless it is very long). Check the mdout files for any indication
of bad behavior (spiking temperatures, large changes in enegies...).
Visualize your molecule at various stages of the equilibration to look for
problems.
...good luck....dac
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Received on Thu Nov 03 2016 - 05:00:03 PDT
