On Thu, Nov 3, 2016 at 8:20 PM, Stacyann Nelson <mitize2000.yahoo.com>
wrote:
> Thank you David and Elvis
>
>
> I am unable to run the equilibration phase for this system. I do not have
> a mdout file yet as i am just heating the system. and got result to 200K.
>
You should check any output at that step.
Hai
> Any possible solution for this situation so I may continue heat system to
> 310K so I may equilibrate it?
>
>
>
> On Thursday, November 3, 2016 7:48 AM, David A Case <
> david.case.rutgers.edu> wrote:
>
>
> 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 - 18:00:03 PDT
