[gmx-users] Continuing runs from 4.5.4 in 4.6.3
fch6699 at gmail.com
Wed Oct 23 16:17:35 CEST 2013
There shouldn't be a problem for that. BTW, can you also enter a ticket at
Daigrid.org for this matter?
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of rajat desikan
Sent: Wednesday, October 23, 2013 1:24 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] Continuing runs from 4.5.4 in 4.6.3
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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