Restarting namd-mopac QMMM

From: Francesco Pietra (
Date: Sat Feb 12 2022 - 10:42:50 CST

Hi all
I would like to use the keyword RESTART (of which I have no previous
experience at all) to run in batches a very long QMMM with namd-mopac. If I
understand, the keyword RESTART should be added to the qmConfigLine of the
first completed run of, say,100000 steps.

In order to continue the QMMM for further 100000 steps, what should the
'run' keyword indicate in config file of namd? 100000 or 200000?

Thanks for advice

francesco pietra

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