[gmx-users] grommp warning

Justin Lemkul jalemkul at vt.edu
Mon Aug 13 22:00:55 CEST 2012

On 8/13/12 3:47 PM, Shima Arasteh wrote:
> OK, thanks.
> But please let me know something:
> Is the "pressure coupling with absolute position restraints" is an option to fix a volume significantly? If yes, then It's me to think about  keeping fix the volume of my system or not.

You can't have constant pressure and constant volume.  If you don't set 
refcoord_scaling appropriately, you will have artifacts and potential instabilities.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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