On Wed, May 12, 2010 at 1:59 AM, ashutosh shandilya
<izerokelvin.gmail.com>wrote:
> Hi All
> To run the constant pressure MD I used ntb=2,ntp=1,and taup=2 but when
> plotted the graph for pressure it is varying large .Sometimes its going
> negative what does this imply.
>
>From what I understand, the density is a better gauge for this. What do the
density fluctuations look like?
Does your system appear stable when you look at it in a visualization
program? If not, you may not have prepared your system carefully enough
(i.e. minimized and equilibrated at constant volume).
Beyond this, we would likely need more information to help diagnose any
problem if it exists.
All the best,
Jason
> Thanks in advance
> Regards
>
> Ashutosh Shandilya
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue May 11 2010 - 23:30:03 PDT
