Resolved merge conflict.
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@ -21,14 +21,10 @@ pair_coeff * * * 0.072 :pre
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pair_style hybrid/overlay lj/cut 6.5 atm 2.5
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pair_coeff * * lj/cut 1.0 1.0
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<<<<<<< HEAD
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pair_coeff 1 1 atm 1 0.064
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pair_coeff 1 1 atm 2 0.080
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pair_coeff 1 2 atm 2 0.100
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pair_coeff 2 2 atm 2 0.125 :pre
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=======
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pair_coeff * * atm * 0.072 :pre
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>>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495
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[Description:]
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@ -37,7 +33,6 @@ potential for the energy E of a system of atoms as
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:c,image(Eqs/pair_atm.jpg)
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<<<<<<< HEAD
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where nu is the three-body interaction strength,
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and the distances between pairs of atoms r12, r23 and r31
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and the angles gamma1, gamma2 and gamma3
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@ -47,18 +42,11 @@ are shown at the diagram:
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There is no \"central\" atom, the interaction is symmetric with respect
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to permutation of atom types.
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=======
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where r12, r23 and r31 are the distances between pairs of atoms,
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gamma1 is the angle ???, gamma2 is the angle ???, gamma3 is the angle
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???, and nu is the three-body interaction strength.
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A diagram of the 3 atoms might help here.
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>>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495
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The {atm} potential is typically used in combination with a two-body
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potential using the "pair_style hybrid/overlay"_pair_hybrid.html
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command as in the example above.
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<<<<<<< HEAD
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The potential is calculated if all three atoms are in the
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"neighbor list"_neighbor.html
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and the distances between atoms satisfy r12 r23 r31 > cutoff^3.
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@ -90,57 +78,6 @@ pair_coeff 2 1 1 nu :pre
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Thus, to specify all ATM interactions between two atom types (eg 1 and 2)
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it is sufficient to provide four pair_coeff commands, eg:
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=======
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--------------------
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The rest of this section needs some work to make things more clear.
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You need to explain exactly how the cutoff is used.
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I don't think this is true:
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The calculations are not undertaken if the distances between atoms satisfy
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r12 r23 r31 > cutoff^3.
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If r12 > cutoff+skin, then that pair of atoms is not in
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the neighbor list, regardless of what r23 and r31 are,
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so how can it be computed?
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What does this line mean?
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Virtual cutoff distance based on a user defined
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tolerance tol is not used.
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You must explain exactly what the user needs to put
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in the input script to model single element and multi-element
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systems.
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You refer to an ATM potential file, but I don't think there is
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such a thing. There is no code in pair_atm.cpp that reads
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a file. Isn't it all pair_coeff commands? In LAMMPS lingo,
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potential files are the files in the potentials dir.
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There is no such thing for ATM, right?
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What is the geometry of i,j,k interactions - you don't explain it.
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Which one is the central atom?
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You say all the K values for a particular I,J must be specified.
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I don't see where the code checks for this.
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This is the way to word the explation of the per-pair values required:
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The following coefficients must be defined for each pair of atoms
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types via the "pair_coeff"_pair_coeff.html command as in the examples
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above, or in the restart files read by the
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"read_restart"_read_restart.html commands:
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?? explain what K is and what are the allowed values
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nu (energy/distance^9 units) :ul
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Again: what file are you talking about?
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The Axilrod-Teller-Muto potential file must contain entries for all the
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elements listed in the pair_coeff command. It can also contain
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entries for additional elements not being used in a particular
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simulation; LAMMPS ignores those entries.
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>>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495
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pair_coeff 1 1 1 nu1
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pair_coeff 1 1 2 nu2
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@ -231,8 +168,4 @@ LAMMPS"_Section_start.html#start_3 section for more info.
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:link(Axilrod)
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[(Axilrod)]
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Axilrod and Teller, J Chem Phys, 11, 299 (1943);
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<<<<<<< HEAD
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Muto, Nippon Sugaku-Buturigakkwaishi 17, 629 (1943).
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=======
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Muto, Nippon, Sugaku, Butsuri, Gakkwaishi 17, 629 (1943).
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>>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495
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