On Fri, Jun 01, 2012, Sajeewa Pemasinghe wrote:
>
> The problem is the temperature at which the heating up ends is 300K. So the
> next step should start at 300K and because I have used a heat bath, should
> ideally stick around 300K. But what happens is that the next step
> (equilibration) starts at 200K
Sounds like you have a problem that cannot be debugged remotely. Look
carefully at all the energies in the last step of the previous run and the
first step of the restart (using ntpr=1). Maybe that will help you hone in on
what is happening. Double-check all your file names, and all the parameters
in the mdin file, to make sure they are the same from one run to the next.
....dac
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Received on Fri Jun 01 2012 - 09:00:03 PDT
