Dear Amber Users,
I'm trying to switch to NVE ensemble after equilibrate my system in NPT for a couple nanoseconds.
My question is that when I make the switch, what volume information will be used by amber for the constant volume? Is it the volume that was last written out to the restart file? If that is the case, then what will happen to the density of my system, as during NPT run, the density fluctuated with volume.
Or my concern would be dismissed if the last volume that is written out to the restart file is the average volume over the whole equilibration.
Thank you for you help.
Best regards,
Quynh Vo
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Received on Thu Apr 24 2014 - 11:30:03 PDT
