[gmx-users] Running jobs between different Gromacs versions

David van der Spoel spoel at xray.bmc.uu.se
Thu Oct 2 14:24:32 CEST 2014

On 2014-10-02 14:00, Mustafa TEKPINAR wrote:
> Hi,
> I was wondering if it is correct to prepare a Gromacs simulation with
> Gromacs 4.5.5 until production run and to do the production (starting from
> final tpr file) with Gromacs 5.0.
> Thanks in advance,
> Mustafa Tekpinar
Do another minimization with 5.0 before production, then you can say you 
have minimized the starting structure and run production with the same 
software. Be sure to upgrade to 5.0.2!

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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