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angle_style charmm command

Syntax:

angle_style charmm 

Examples:

angle_style charmm
angle_coeff 1 300.0 107.0 50.0 3.0 

Description:

The charmm angle style uses the potential

with an additional Urey_Bradley term based on the distance r between the 1st and 3rd atoms in the angle. K, theta0, Kub, and Rub are coefficients defined for each angle type.

See (MacKerell) for a description of the CHARMM force field.

The following coefficients must be defined for each angle type via the angle_coeff command as in the example above, or in the data file or restart files read by the read_data or read_restart commands:

Theta0 is specified in degrees, but LAMMPS converts it to radians internally; hence the units of K are in energy/radian^2.

Restrictions: none

Related commands:

angle_coeff

Default: none


(MacKerell) MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).