diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 581e4afeb4..f62498754c 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -48,13 +48,18 @@ effects, smaller timestep inaccuracy, faster equilibration and shorter decorrelation time. HMA should not be used if atoms are expected to diffuse. It is also -restricted to simulations in the NVT ensemble. +restricted to simulations in the NVT ensemble. While this compute may be +used with any potential in LAMMPS, it may not provide efficiency improvements +for potentials that do not go to 0 smoothly at the truncation distance; +"pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should +work fine, while "pair_lj"_pair_lj.html will perform poorly unless +the cutoff is very large. Furthermore, computation of the heat capacity with +this compute is restricted to those that implement the single_hessian method +in Pair. This is the list of pair styles that currently implement +pair_hessian: -Computation of the heat capacity with this compute is presently restricted to -the "pair_lj_smooth_linear"_pair_lj_smooth_linear.html pair style. Use with other pair -styles requires an additional method (single2nd) to be implemented in the -corresponding Pair class. Computation of the energy and pressure does not -have this restriction. +"lj_smooth_linear"_pair_lj_smooth_linear.html :l +:ule In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination