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
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