[gmx-users] Can a Serial MD simulation be continued in Parallel?

Mark Abraham 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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