From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Thu Sep 06 2018 - 16:04:20 CDT
Those input options can be deleted your configuration file. If you specify a periodic cell, the default for NAMD is NVT. Only if you specify the pressure control options to change it to NPT do you need to specify those settings.
On 2018-09-06 14:50:47-06:00 owner-namd-l_at_ks.uiuc.edu wrote:
Dear NAMD user,
I am trying to run a system under NVT after a long NPT equilibration process.
The NVT system was started with the pressure control off and using the restart.coor, restart.vel, and restart.xsc files from the NPT equilibration process.
How do I setting the input file for this part
# Constant Pressure Control (variable volume)
useGroupPressure ;# needed for rigidBonds
Thank you for your comments in advance
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