New command: md
#35
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New command: md
#35
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## master #35 +/- ##
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Coverage 100.00% 100.00%
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Files 11 13 +2
Lines 471 570 +99
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+ Hits 471 570 +99
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This is ready for review and comment. I will leave it open for at least 24 hours, merging no earlier than Wed 16 Dec 15:00 GMT (16:00 local). |
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This adds a new
mdsubcommand, which allows a user to run normal MD using the given engine. This can be used with either the--nstepsparameter to run a specific number of steps, or (perhaps more interestingly) with the--ensembleparameter to create a trajectory that contains a subtrajectory satisfying the ensemble.The
--ensembleoption can be given more than once. The resulting trajectory will have subtrajectories that satisfy each of the provided ensembles.