diff --git a/doc/compute.html b/doc/compute.html index 2e2d5c5b56..0e8f7a687c 100644 --- a/doc/compute.html +++ b/doc/compute.html @@ -210,7 +210,8 @@ available in LAMMPS:
There are also additional compute styles submitted by users which are included in the LAMMPS distribution. The list of these with links to diff --git a/doc/compute.txt b/doc/compute.txt index cc7c436959..c9e5895379 100644 --- a/doc/compute.txt +++ b/doc/compute.txt @@ -205,7 +205,8 @@ available in LAMMPS: "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component "temp/region"_compute_temp_region.html - temperature of a region of atoms -"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles :ul +"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles +"ti"_compute_ti.html - thermodyanmic integration free energy values :ul There are also additional compute styles submitted by users which are included in the LAMMPS distribution. The list of these with links to diff --git a/doc/pair_gauss.html b/doc/pair_gauss.html index 696a48b6b9..c6ceaae2ae 100644 --- a/doc/pair_gauss.html +++ b/doc/pair_gauss.html @@ -71,13 +71,25 @@ to be specified in an input script that reads a restart file. run_style respa command. It does not support the inner, middle, outer keywords.
+This pair style tallies an "occupancy" count of how many Gaussian-well +sites have an atom within the distance at which the force is a maximum += sqrt(0.5/b). This quantity can be accessed via the compute +pair command as a vector of values of length 1. +
+To print this quantity to the log file (with a descriptive column +heading) the following commands could be included in an input script: +
+compute gauss all pair gauss +variable occ equal c_gauss[1] +thermo_style custom step temp epair v_occ +
Restrictions: none
Related commands:
-Default: none
diff --git a/doc/pair_gauss.txt b/doc/pair_gauss.txt index 809bb7d237..85fa1feea5 100644 --- a/doc/pair_gauss.txt +++ b/doc/pair_gauss.txt @@ -68,12 +68,24 @@ This pair style can only be used via the {pair} keyword of the "run_style respa"_run_style.html command. It does not support the {inner}, {middle}, {outer} keywords. +This pair style tallies an "occupancy" count of how many Gaussian-well +sites have an atom within the distance at which the force is a maximum += sqrt(0.5/b). This quantity can be accessed via the "compute +pair"_compute_pair.html command as a vector of values of length 1. + +To print this quantity to the log file (with a descriptive column +heading) the following commands could be included in an input script: + +compute gauss all pair gauss +variable occ equal c_gauss\[1\] +thermo_style custom step temp epair v_occ :pre + :line [Restrictions:] none [Related commands:] -"pair_coeff"_pair_coeff.html, "fix adapt"_fix_adapt.html +"pair_coeff"_pair_coeff.html [Default:] none