[gmx-users] Can a Serial MD simulation be continued in Parallel?
Mark.Abraham at anu.edu.au
Thu Jun 29 10:48:45 CEST 2006
Sridhar Acharya wrote:
> Dear GMX-users
> I want to know whether a MD simulation that was run as a serial job
> could be continued in parallel using tpbconv?
> If so, how to give the number of processors for the command?
There's no reason you couldn't use grompp with the .trr and .edr files
as inputs to generate a .tpr for a different number of processors. There
must be a numerical perturbation to your model physics in doing so -
you're adding up lists of numbers in different orders - but the effect
should be negligible within the MM approximation.
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