[gmx-users] Running jobs between different Gromacs versions

[David van der Spoel]

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