From: Ekta Khurana (ekta_at_VITAE.CMM.UPENN.EDU)
Date: Tue Feb 17 2004 - 18:50:30 CST
Hi,
I am continuing NAMD runs using restart files. I give the last step of
previous run as the firsttimestep for the new run as mentioned in the
tutorial.It does not write information to dcd files etc again for the
firsttimestep of the new run but it does write the energies and pressure
in the log file which are not the same as what it wrote for that time step
in the previous run. The energies are very similar though but the new
pressure is very high(around 7000 while it was in hundreds).It comes back
to hundreds in the next step though. Why is NAMD doing that-should I just
ignore these very high pressure values.I am using NVT ensemble.
Thanks,
Ekta
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