[gmx-users] Continuing runs from 4.5.4 in 4.6.3

[rajat desikan]

Thank you, Mark!


On Wed, Oct 23, 2013 at 2:56 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> 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.
>
> Mark
>
> > 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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-- 
Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore