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.
Mark
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