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radical-collaboration / extasy-grlsd

Repository to hold the input data and scripts for the ExTASY gromacs-lsdmap work
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high overhead #26

Closed euhruska closed 6 years ago

euhruska commented 6 years ago

For the openmm units the actual openmm takes about 20 seconds, but the whole unit takes >200seconds. This could be caused by either converting gro stuctures to pdb and back or some other inefficiency.

euhruska commented 6 years ago

but slightly better than with gromacs