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radical-cybertools / ExTASY

MDEnsemble
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Support pyCoCo -s flag in ExTASY 0.1.1 #181

Closed ibethune closed 8 years ago

ibethune commented 9 years ago

Add a new variable to the .wcfg file, which is passed on to pyCoCo as the -s argument. Ardita please comment on the ticket about what this should be called, and the explanitory text you want in the file.

ashkurti commented 8 years ago

The "-s" , "--selection" flag refers to an optional atom selection string that enables pyCoCo to work only on a subset of the biomolecular system. For example if the argument is "-s protein" the potential solvent in the system will be ignored and only the protein part of it will be considered for further analysis with pyCoCo.

ashkurti commented 8 years ago

Is this issue similar to #173 ?

vivek-bala commented 8 years ago

added in devel