[gmx-users] Re: Error in npt run - box size/ triclinic skew factor
mtso at umich.edu
Wed Oct 31 17:38:50 CET 2012
>Just make sure whatever changes you are making are correct for the chosen
>field and algorithms. If you're having problems with NPT, you can always
>to the Berendsen algorithm for pressure coupling before returning to
>Parrinello-Rahman for data collection.
Thanks for the quick response, I've changed to the Berendsen algorithm, and
still get the same error message. When looking at the files we've used in
the past for similar simulations, the file we use for annealing has pressure
coupling off. Would it even be necessary to do NPT before annealing then?
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