Dear gmxusers,
I have a question here concerning nstcomm. I got the note below after doing grompp, I'd like to do something about it. 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 interval)? I notice the default value for nstcomm is actually 10, so I gather setting it to 10 should be OK? Thank you. HW << This message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please send it back to me, and immediately delete it. Please do not use, copy or disclose the information contained in this message or in any attachment. Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham. This message has been checked for viruses but the contents of an attachment may still contain software viruses which could damage your computer system: you are advised to perform your own checks. Email communications with the University of Nottingham may be monitored as permitted by UK & Malaysia legislation. >>
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