Article ID: 540 - Last Modified: May 12, 2011
Does MacroModel modify the values of epsilon, sigma or partial charge during single point or energy minimization calculations?
No. The charges and Lennard-Jones parameters are assigned by the force field. However, if you have high quality (e.g., QM) charges already, it is possible to use them instead of the force-field charges. See the CHGF opcode in the MacroModel Reference Manual.
Keywords: assign partial charge, sigma , epsilon, OPLS-assigned charges
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