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Q: Assigning CHARMM Atom Types in Python Without Relying on CGenFF Web Server

Abd-Elazeem MohamedI am working on a Python script to assign and detect CHARMM atom types for each atom in a molecular complex. So far, I haven't found any existing tools for this besides the CGenFF web server. My current approach involves: Using Antechamber to determine the AMBER atom types. Mapping AMBER atom ty...

computational-chemistry python forcefields charmm

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