diff --git a/doc/src/pair_fep_soft.rst b/doc/src/pair_fep_soft.rst index 20e17ce0b4..a3659499bd 100644 --- a/doc/src/pair_fep_soft.rst +++ b/doc/src/pair_fep_soft.rst @@ -97,8 +97,8 @@ Syntax cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) *lj/cut/tip4p/long/soft* args = otype htype btype atype qdist n alpha_LJ alpha_C cutoff (cutoff2) - otype,htype = atom types for TIP4P O and H - btype,atype = bond and angle types for TIP4P waters + otype,htype = atom types (numeric or type label) for TIP4P O and H + btype,atype = bond and angle types (numeric or type label) for TIP4P waters qdist = distance from O atom to massless charge (distance units) n, alpha_LJ, alpha_C = parameters of the soft-core potential cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) @@ -125,8 +125,8 @@ Syntax n, alpha_C = parameters of the soft-core potential cutoff = global cutoff for Coulomb interactions (distance units) *tip4p/long/soft* args = otype htype btype atype qdist n alpha_C cutoff - otype,htype = atom types for TIP4P O and H - btype,atype = bond and angle types for TIP4P waters + otype,htype = atom types (numeric or type label) for TIP4P O and H + btype,atype = bond and angle types (numeric or type label) for TIP4P waters qdist = distance from O atom to massless charge (distance units) n, alpha_C = parameters of the soft-core potential cutoff = global cutoff for Coulomb interactions (distance units) @@ -161,6 +161,11 @@ Examples pair_coeff * * 0.155 3.1536 1.0 pair_coeff 1 1 0.155 3.1536 1.0 9.5 + labelmap atom 1 OW 2 HW + labelmap bond 1 HW-OW + labelmap angle 1 HW-OW-HW + pair_style lj/cut/tip4p/long/soft OW HW HW-OW HW-OW-HW 0.15 2.0 0.5 10.0 9.8 + pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 9.0 pair_coeff * * 0.28 3.1 1.0