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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:
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 sinceOpenMM
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:
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