[gmx-users] Re: NPT with md-vv + Nose-Hoover + Parinello-Rehman

Justin Lemkul jalemkul at vt.edu
Tue Nov 6 12:24:39 CET 2012

On 11/6/12 3:56 AM, dakoenig wrote:
> Hi Tarak,
> I have had the same problem. As far as I know, it is not possible to use
> Nose-Hoover + Parrinello-Rahman in combination with the md-vv integrator.
> I am using md (leap-frog) in combination with Nose-Hoover +
> Parrinello-Rahman, this is working fine.
> I guess it would be great to get a confirmation by the developers.

This is correct.  Not all combinations of .mdp parameters work; there are 
methodological and algorithmic constraints (no pun intended) on some of them.



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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