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Article ID: 547 - Last Modified:

Could you let me know where I could find the atom type parameter files for OPLS_2001 and 2005?

The OPLS_2005 parameter files are located in:
$SCHRODINGER/mmshare-vversion/data/f14

The OPLS_2001 parameter files are in:
$SCHRODINGER/mmshare-vversion/data/f11new

The atom types that are supported are listed in the file with the extension .type. This file shows the patterns that are used to define the atom types. See Appendix D of the MacroModel Reference Manual for details on the force-field file format.

Keywords: parameter files, OPLS_2001, OPLS_2005, force field

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