[gmx-users] Pressure and restrains in NVT

Johannes Hermann johannes.hermann at tum.de
Tue Dec 3 13:15:12 CET 2019


Dear all,

when using position restrains the pressure in NPT ensemble is only well 
defined when reference coordinates are scaled along with the system 
(refcoord-scaling=all).

My question: Is the pressure well defined when I use position restrains 
in NVT? Or does the calculated pressure has no physical meaning?

Thanks!

All the best
Johannes




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