Mention that a smoothly truncated potential works better

decorrelation time.

HMA should not be used if atoms are expected to diffuse.  It is also

restricted to simulations in the NVT ensemble.

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.

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:

"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