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proposed SJP changes for 2nd cutoff_triple

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This commit is contained in:
Steven J. Plimpton
2018-08-20 15:03:21 -06:00
parent 4d75d2d611
commit 937d4707dc
3 changed files with 36 additions and 8 deletions
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17
doc/src/pair_atm.txt
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@ -10,16 +10,20 @@ pair_style atm command :h3
[Syntax:]
pair_style atm cutoff :pre
SJP: add an arg
cutoff = global cutoff for 3-body interactions (distance units) :ul
pair_style atm cutoff cutoff_triple :pre
cutoff = cutoff for each pair in 3-body interaction (distance units)
cutoff_triple = additional cutoff applied to product of 3 pairwise distances (distance units) :ul
[Examples:]
pair_style atm 2.5
SJP: is 1.5 a good value?
pair_style atm 2.5 1.5
pair_coeff * * * 0.072 :pre
pair_style hybrid/overlay lj/cut 6.5 atm 2.5
pair_style hybrid/overlay lj/cut 6.5 atm 2.5 1.5
pair_coeff * * lj/cut 1.0 1.0
pair_coeff 1 1 atm 1 0.064
pair_coeff 1 1 atm 2 0.080
@ -50,7 +54,10 @@ potential using the "pair_style hybrid/overlay"_pair_hybrid.html
command as in the example above.
The potential for a triplet of atom is calculated only if all 3
distances r12, r23, r31 between the 3 atoms satisfy rIJ < cutoff
distances r12, r23, r31 between the 3 atoms satisfy rIJ < cutoff.
SJP: In addition, the product of the 3 distances r12*r23*r31 <
cutoff_triple^3 is required, which limits the contribution of the
potential to ???
The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples