[gmx-users] Continuing runs from 4.5.4 in 4.6.3

Mark Abraham mark.j.abraham at gmail.com
Wed Oct 23 11:26:25 CEST 2013

On Oct 23, 2013 7:24 AM, "rajat desikan" <rajatdesikan at gmail.com> wrote:
> Hi,
> We recently had a software upgrade in our cluster from gromacs 4.5.4. to
> gromacs 4.6.3.. I need to continue an earlier simulation that had been run
> in 4.5.4. using the .cpt, .tpr and .mdp.
> Are there any issues with continuing these runs in 4.6.3.? Can I
> concatenate these trajectories for later analysis?

This is not recommended. Even if it works, the trajectory is discontinuous,
and the years of accumulated bug fixes, and complete re-implementation of
the kernels in 4.6.3, are likely to make the discontinuity observable.
Upgrading within a minor release (4.5.4 -> 4.5.7, 4.6 -> 4.6.3) is intended
to work (modulo relevant bug fixes), but would still tend to make your
reviewer nervous.


> I notice that I cannot use a 4.6.3 .cpt and .tpr in 4.5.4.
> Any input will be appreciated. Thanks.
> --
> Rajat Desikan (Ph.D Scholar)
> Prof. K. Ganapathy Ayappa's Lab (no 13),
> Dept. of Chemical Engineering,
> Indian Institute of Science, Bangalore
> --
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