MULLIKEN_RESTRAINT

Use mulliken charges in a restraint (check code for details) [Edit on GitHub]

Keywords

• ATOMS

• STRENGTH

• TARGET

Keyword descriptions

ATOMS: integer

Usage: ATOMS {integer} {integer} .. {integer}

Specifies the list of atoms that is summed in the restraint [Edit on GitHub]

STRENGTH: real = 1.00000000E-001

Usage: STRENGTH {real}

force constant of the restraint [Edit on GitHub]

TARGET: real = 1.00000000E+000

Usage: TARGET {real}

target value of the restraint [Edit on GitHub]