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Merge branch 'core_soft' of https://github.com/agiliopadua/lammps into combined-user-fep-soft-updates

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Resolved Conflicts:
	doc/src/Commands_pair.txt
	doc/src/pair_fep_soft.txt
	doc/src/pair_style.txt
	doc/src/pairs.txt
This commit is contained in:
Axel Kohlmeyer
2019-01-25 16:25:19 +01:00
parent 272ff1dbdf f2aab01e96
commit 6c72d15c31
3 changed files with 11 additions and 10 deletions
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4
doc/src/Commands_pair.txt
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@ -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,

15
doc/src/pair_fep_soft.txt
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@ -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.

2
doc/src/pair_style.txt
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@ -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