[gmx-users] nstcomm set to 10
NG HUI WEN
HuiWen.Ng at nottingham.edu.my
Fri Jan 28 04:23:47 CET 2011
I have a question here concerning nstcomm.
I got the note below after doing grompp, I'd like to do something about
NOTE 1 [file HW_NPT.mdp]:
nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting
nstcomm to nstcalcenergy
Currently, my nstcomm is set at 1 while nstlist at 10 (default
nstcalcenergy, nsttcouple, nstpcouple = -1). I would like to know, if I
set nstcomm to 10, therefore removing the center of mass motion every 10
steps instead of every step, will it adversely affect my simulation
(because the center of mass is allowed to move in between the 10-step
I notice the default value for nstcomm is actually 10, so I gather
setting it to 10 should be OK? Thank you.
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