[gmx-users] Re: NPT with md-vv + Nose-Hoover + Parinello-Rehman
koenig at itt.uni-stuttgart.de
Tue Nov 6 09:56:52 CET 2012
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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