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
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