[gmx-users] extending simulations made with version 3.3.3

[Mark Abraham]

On 11/12/2010 2:19 AM, Anna Marabotti wrote:
> Dear all,
> I conserved all the files produced sometimes ago with a simulation 
> made with Gromacs 3.3.3 installed on a cluster. I would like to 
> prolonge this simulation, but I have no longer access to that cluster, 
> instead I can access another cluster with Gromacs 4.0.X installed. 
> What are the risks of prolonging the simulation with another version 
> of Gromacs on another hardware? Would be the results reliable? 
> Moreover, I don't have the .cpt files, so I imagine I have to follow 
> the old procedure, right? BTW: in the .trr files I have, forces were 
> saved together with coordinates, velocities etc.

It can be done, but the trajectory will not be continuous in the 
technical sense. I'd be prepared to throw away a new (but fairly short) 
equilibration period. Installing 3.3.3 on the new machine won't help 
continuity either. Installing 4.5.3 would be better.

Doing the first restart in the 3.x way is probably best, but thereafter 
use the 4.x way.

Mark
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101211/a90055f2/attachment.html>