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Add a mol2 reporter for OpenMM #168

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davidlmobley opened this issue Oct 21, 2016 · 1 comment
Open

Add a mol2 reporter for OpenMM #168

davidlmobley opened this issue Oct 21, 2016 · 1 comment

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@davidlmobley
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Often, I want to save structures of molecules from a simulation (i.e. gas phase) to a format which retains the charges, bond orders, and coordinates. None of the current OpenMM reporters can retain all of this info since OpenMM doesn't retain bond orders.

I should make a mol2 reporter which is initialized with an OEMol or OEMols for the components of the system, and then writes coordinates from a simulation/minimization to .mol2 format when done.

For my own reference, an easy entry point would likely be to consult the OpenMM PDB reporter:

@davidlmobley
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See also #167

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