Hwo to switch from NPT to NVT

From: Zeinab Emami (zemami_at_ku.edu.tr)
Date: Fri Aug 15 2014 - 07:12:39 CDT

Dear All,
Hello Sezen, hope you are fine.

I recently realized that we should have started our simulation with NPT and
then transited to NVT for the rest. I found some clues in the net, though I
could not gain information about the details of the transition.
For example someone says:
*to equilibrate a peptide/solvent system under NVT after *
*> a long NPT equilibration process (about 8 ns). *
*> In the NPT process, the pressure and temperature is close to the *
*> target values and hence *
*> the NVT equilibration was started with the pressure control off *
*> and using the restart.coor, *
*> restart.vel, and restart.xsc files from the NPT run. *
I am wondering what I should do? Should I just open the config file while
running and just omit the lines for the NPT run?
I thank you in advance and look forward for your comments.


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