See (Sun) for a description of the COMPASS class2 force field.
Coefficients for the Ea, Ebb, and Eba formulas must be defined for -each angle type via the bond_coeff command as in the -example above, or in the data file or restart files read by the +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.
@@ -52,7 +52,7 @@ commands.Theta0 is specified in degrees, but LAMMPS converts it to radians internally; hence the units of the various K are in per-radian.
-For the Ebb formula, each line in a bond_coeff +
For the Ebb formula, each line in a angle_coeff command in the input script lists 4 coefficients, the first of which is "bb" to indicate they are BondBond coefficients. In a data file, these coefficients should be listed under a "BondBond Coeffs" heading @@ -64,7 +64,7 @@ the angle type.
For the Eba formula, each line in a bond_coeff +
For the Eba formula, each line in a angle_coeff command in the input script lists 5 coefficients, the first of which is "ba" to indicate they are BondAngle coefficients. In a data file, these coefficients should be listed under a "BondAngle Coeffs" heading diff --git a/doc/angle_class2.txt b/doc/angle_class2.txt index 12ec476f26..d0f5ee3f99 100644 --- a/doc/angle_class2.txt +++ b/doc/angle_class2.txt @@ -33,8 +33,8 @@ the equilibrium bond lengths. See "(Sun)"_#Sun for a description of the COMPASS class2 force field. Coefficients for the Ea, Ebb, and Eba formulas must be defined for -each angle type via the "bond_coeff"_bond_coeff.html command as in the -example above, or in the data file or restart files read by the +each angle type via the "angle_coeff"_angle_coeff.html command as in +the example above, or in the data file or restart files read by the "read_data"_read_data.html or "read_restart"_read_restart.html commands. @@ -48,7 +48,7 @@ K4 (energy/radian^4) :ul Theta0 is specified in degrees, but LAMMPS converts it to radians internally; hence the units of the various K are in per-radian. -For the Ebb formula, each line in a "bond_coeff"_bond_coeff.html +For the Ebb formula, each line in a "angle_coeff"_angle_coeff.html command in the input script lists 4 coefficients, the first of which is "bb" to indicate they are BondBond coefficients. In a data file, these coefficients should be listed under a "BondBond Coeffs" heading @@ -60,7 +60,7 @@ M (energy/distance^2) r1 (distance) r2 (distance) :ul -For the Eba formula, each line in a "bond_coeff"_bond_coeff.html +For the Eba formula, each line in a "angle_coeff"_angle_coeff.html command in the input script lists 5 coefficients, the first of which is "ba" to indicate they are BondAngle coefficients. In a data file, these coefficients should be listed under a "BondAngle Coeffs" heading