diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt index ba1ae1fe5345f57e1d3835be562282f7439a6211..b18d852c09900f5b47ddc21b801b2a0d6d11996c 100644 --- a/doc/src/Commands_pair.txt +++ b/doc/src/Commands_pair.txt @@ -119,11 +119,11 @@ OPT. "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html, "lj/charmmfsw/coul/long"_pair_charmm.html, "lj/class2 (gko)"_pair_class2.html, -"lj/class2/soft"_pair_fep_soft.html, "lj/class2/coul/cut (ko)"_pair_class2.html, "lj/class2/coul/cut/soft"_pair_fep_soft.html, "lj/class2/coul/long (gko)"_pair_class2.html, "lj/class2/coul/long/soft"_pair_fep_soft.html, +"lj/class2/soft"_pair_fep_soft.html, "lj/cubic (go)"_pair_lj_cubic.html, "lj/cut (gikot)"_pair_lj.html, "lj/cut/coul/cut (gko)"_pair_lj.html, @@ -173,7 +173,7 @@ OPT. "momb"_pair_momb.html, "morse (gkot)"_pair_morse.html, "morse/smooth/linear (o)"_pair_morse.html, -"morse/soft"_pair_morse.html, +"morse/soft"_pair_fep_soft.html, "multi/lucy"_pair_multi_lucy.html, "multi/lucy/rx (k)"_pair_multi_lucy_rx.html, "nb3b/harmonic"_pair_nb3b_harmonic.html, diff --git a/doc/src/pair_fep_soft.txt b/doc/src/pair_fep_soft.txt index 6b9ce468081f08ed32a56598dedca0a70e7b40eb..39f5deeddc7c544a39760d646c87b3b64ccb9add 100644 --- a/doc/src/pair_fep_soft.txt +++ b/doc/src/pair_fep_soft.txt @@ -319,13 +319,14 @@ interaction. NOTE: The analytical form of the tail corrections for energy and pressure used in the {lj/cut/soft} potentials are approximate, being identical to that of the -corresponding non-soft potentials scaled by a factor lambda^n. For real-space -cutoffs greater than 2.5 sigma and alpha_LJ = 0.5, the error affecting the tail -correction is below 0.2% when lambda = 0 (worse case). This error disappears as -lambda approaches 1. Note that this is the error affecting the long-range tail -(itself a correction to the interaction energy) which includes other -approximations, namely that the system is homogeneous (local density equal the -average density) beyond the cutoff. +corresponding non-soft potentials scaled by a factor lambda^n. The errors due to +this approximation should be negligible. For example, for a cutoff of 2.5 sigma +this approximation leads to maximum relative errors in tail corrections of the +order of 1e-4 for energy and virial (alpha_LJ = 0.5, n = 2). The error vanishes +when lambda approaches 0 or 1. Note that these are the errors affecting the +long-range tail (itself a correction to the interaction energy) which includes +other approximations, namely that the system is homogeneous (local density equal +the average density) beyond the cutoff. The {morse/soft} pair style does not support the "pair_modify"_pair_modify.html tail option for adding long-range tail corrections to energy and pressure. diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt index 8fe4a3debb1fde2a5f2991faf3539a1218cd418b..f6fcd110d803cda0886c9d7103d55c20db080f9e 100644 --- a/doc/src/pair_style.txt +++ b/doc/src/pair_style.txt @@ -186,11 +186,11 @@ accelerated styles exist. "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html - CHARMM with force switching and shifting "lj/charmmfsw/coul/long"_pair_charmm.html - CHARMM with force switching and long-rnage Coulombics "lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb -"lj/class2/soft"_pair_fep_soft.html - COMPASS (class 2) force field with no Coulomb with a soft core "lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb "lj/class2/coul/cut/soft"_pair_fep_soft.html - COMPASS with cutoff Coulomb with a soft core "lj/class2/coul/long"_pair_class2.html - COMPASS with long-range Coulomb "lj/class2/coul/long/soft"_pair_fep_soft.html - COMPASS with long-range Coulomb with a soft core +"lj/class2/soft"_pair_fep_soft.html - COMPASS (class 2) force field with no Coulomb with a soft core "lj/cubic"_pair_lj_cubic.html - LJ with cubic after inflection point "lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb "lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb