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

[Justin Lemkul]

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

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================