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

dakoenig koenig at itt.uni-stuttgart.de
Tue Nov 6 09:56:52 CET 2012

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.


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