[gmx-users] Continuing runs from 4.5.4 in 4.6.3

rajat desikan rajatdesikan at gmail.com
Wed Oct 23 07:23:37 CEST 2013


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?

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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