[gmx-users] double precision energy minimization show zero pressure in gromacs 4.5.5

Justin A. Lemkul jalemkul at vt.edu
Thu Apr 26 19:00:54 CEST 2012

On 4/26/12 12:36 PM, Yongchul Chung wrote:
> Well, actually it has a meaning in the simulation that I am carrying out.

Ah, I remember a discussion about this some time ago and was recalling the wrong 
side of it ;)  What you're doing is relying on the virial to dictate the 
pressure then.  There have been a vast amount of changes between 4.0.7 and 4.5.5 
so hopefully someone who has been involved with such action will know more.  It 
could be a sneaky bug, but I'm not stating that with 100% certainty.



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


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