diff --git a/doc/src/fix_qeq.txt b/doc/src/fix_qeq.txt index 46d2dd918cfc9f260a5307bdbd7657c8a671fa56..2e3872de60bcc49172605c3f604723b0780dd654 100644 --- a/doc/src/fix_qeq.txt +++ b/doc/src/fix_qeq.txt @@ -22,7 +22,7 @@ Nevery = perform charge equilibration every this many steps :l cutoff = global cutoff for charge-charge interactions (distance unit) :l tolerance = precision to which charges will be equilibrated :l maxiter = maximum iterations to perform charge equilibration :l -qfile = a filename with QEq parameters :l +qfile = a filename with QEq parameters or {coul/streitz} or {reax/c} :l zero or more keyword/value pairs may be appended :l keyword = {alpha} or {qdamp} or {qstep} :l @@ -122,7 +122,9 @@ field"_#vanDuin paper. The shielding accounts for charge overlap between charged particles at small separation. This style is the same as "fix qeq/reax"_fix_qeq_reax.html, and can be used with "pair_style reax/c"_pair_reaxc.html. Only the {chi}, {eta}, and {gamma} -parameters from the {qfile} file are used. This style solves partial +parameters from the {qfile} file are used. When using the string +{reax/c} as filename, these parameters are extracted directly from +an active {reax/c} pair style. This style solves partial charges on atoms via the matrix inversion method. A tolerance of 1.0e-6 is usually a good number. @@ -132,7 +134,9 @@ that the interaction between a pair of charged particles is the product of two Slater 1{s} orbitals. The expression for the Slater 1{s} orbital is given under equation (6) of the "Streitz-Mintmire"_#Streitz1 paper. Only the {chi}, {eta}, {zeta}, and -{qcore} parameters from the {qfile} file are used. This style solves +{qcore} parameters from the {qfile} file are used. When using the string +{coul/streitz} as filename, these parameters are extracted directly from +an active {coul/streitz} pair style. This style solves partial charges on atoms via the matrix inversion method. A tolerance of 1.0e-6 is usually a good number. Keyword {alpha} can be used to change the Slater type orbital exponent.