diff --git a/doc/pair_lj_smooth.html b/doc/pair_lj_smooth.html index 6e056d4653..4f185145ac 100644 --- a/doc/pair_lj_smooth.html +++ b/doc/pair_lj_smooth.html @@ -13,10 +13,10 @@
Syntax:
-pair_style lj/smooth Rin cutoff +pair_style lj/smooth Rin Rc-
Examples:
@@ -32,9 +32,12 @@ applied between the inner and outer cutoff.The polynomial coefficients C1, C2, C3, C4 are computed by LAMMPS to -cause the force to vary smoothly from Rin to Rc. At Rin the force and -its 1st derivative will match the unsmoothed LJ formula. At Rc the -force and its 1st derivative will be 0.0. +cause the force to vary smoothly from the inner cutoff Rin to the +outer cutoff Rc. +
+At the inner cutoff the force and its 1st derivative +will match the unsmoothed LJ formula. At the outer cutoff the force +and its 1st derivative will be 0.0. The inner cutoff cannot be 0.0.
IMPORTANT NOTE: this force smoothing causes the energy to be discontinuous both in its values and 1st derivative. This can lead to @@ -50,13 +53,11 @@ commands, or by mixing as described below:
The last 2 coefficients are optional. If not specified, the global -Rin and cutoff are used. Rin cannot be 0.0. If Rin = cutoff, then no -force smoothing is performed for this type pair; the standard LJ -formula is used. +
The last 2 coefficients are optional inner and outer cutoffs. If not +specified, the global values for Rin and Rc are used.
The format of a tabulated file is as follows (without the parenthesized comments):
diff --git a/doc/pair_table.txt b/doc/pair_table.txt index d7e694cbd4..f6be62a56a 100644 --- a/doc/pair_table.txt +++ b/doc/pair_table.txt @@ -69,7 +69,29 @@ an optional coefficient. If not specified, the outer cutoff in the table itself (see below) will be used to build an interpolation table that extend to the largest tabulated distance. If specified, only file values up to the cutoff are used to create the interpolation -table. +table. The format of this file is described below. + +:line + +Here are some guidelines for using the pair_style table command to +best effect: :ule,l + +Vary the number of table points; you may need to use more than you think +to get good resolution. :l + +Always use the "pair_write"_pair_write.html command to produce a plot +of what the final interpolated potential looks like. This can show up +interpolations "features" you may not like. :l + +Start with the linear style; it's the style least likely to have problems. :l + +Use as large an inner cutoff as possible. This avoids fitting splines +to very steep parts of the potential. :l + +Make sure the potential tabulation you are feeding to LAMMPS is not +pathological. :l + +:line The format of a tabulated file is as follows (without the parenthesized comments):