Knowledge Base

Article ID: 540 - Last Modified:

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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