READ_ATOM_CLASSES -- read classification of atom types

ATOM_CLASSES_FILE = <string:1>

'$(LIB)/atmcls-melo.lib'

library with atom class definitions for MODELLER non-bonded restraints

Description:

This command reads a MODELLER classification of atom types from file ATOM_CLASSES_FILE. This particular atom type classification is used for calculation of the special non-bonded terms other than the soft-sphere, Lennard-Jones or Coulomb terms (for which the CHARMM atom type classification is used). These terms are usually the statistical potentials of mean force described by non-bonded spline restraints, including single body and two body terms. The default atom classification is read during MODELLER initialization.

Example:

# Example for: READ_ATOM_CLASSES

# This will read an atom classification for non-bonded statistical potentials
# of mean force.

READ_ATOM_CLASSES ATOM_CLASSES_FILE = '$(LIB)/atmcls-melo.lib'