Aw: RE: [gmx-users] Continuing runs from 4.5.4 in 4.6.3

[lloyd riggs]

I ran into this, you basically should determine your time frame, and install 4.5.4 if its a problem local (only 1-2 hours), to finish the work, otherwise you need to start from scratch.  But I did this with older versions, so do not know about higher versions (such as if the programmers eliminated the read version number thing at many of the script initializing things...).  The auxillary software does work for analysis, but you end up having to cut things into portions with some aspects, 1/2 one version versus 1/2 the other...but mostly for higher end analysis, not the simplistic ones, such as distance versus hessian matrices or covariance.

 

Stephan Watkins

 

Gesendet: Mittwoch, 23. Oktober 2013 um 16:17 Uhr
Von: "Kevin Chen" <fch6...@gmail.com>
An: "'Discussion list for GROMACS users'" <gmx-users@gromacs.org>
Betreff: RE: [gmx-users] Continuing runs from 4.5.4 in 4.6.3

There shouldn't be a problem for that. BTW, can you also enter a ticket at
Daigrid.org for this matter?

Thanks

-Kevin


-----Original Message-----
From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@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

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?

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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