Thank you, Mark!
On Wed, Oct 23, 2013 at 2:56 PM, Mark Abraham <mark.j.abra...@gmail.com>wrote: > On Oct 23, 2013 7:24 AM, "rajat desikan" <rajatdesi...@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 > > -- > > gmx-users mailing list gmx-users@gromacs.org > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > * Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to gmx-users-requ...@gromacs.org. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Rajat Desikan (Ph.D Scholar) Prof. K. Ganapathy Ayappa's Lab (no 13), Dept. of Chemical Engineering, Indian Institute of Science, Bangalore -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
