forked from lijiext/lammps
72 lines
2.0 KiB
Plaintext
72 lines
2.0 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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pair_style momb command :h3
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[Syntax:]
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pair_style momb cutoff s6 d :pre
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cutoff = global cutoff (distance units)
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s6 = global scaling factor of the exchange-correlation functional used (unitless)
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d = damping scaling factor of Grimme's method (unitless) :ul
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[Examples:]
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pair_style momb 12.0 0.75 20.0
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pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5 :pre
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pair_coeff 1 2 momb 0.0 1.0 1.0 10.2847 2.361 :pre
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[Description:]
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Style {momb} computes pairwise van der Waals (vdW) and short-range
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interactions using the Morse potential and "(Grimme)"_#Grimme method
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implemented in the Many-Body Metal-Organic (MOMB) force field
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described comprehensively in "(Fichthorn)"_#Fichthorn and
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"(Zhou)"_#Zhou4. Grimme's method is widely used to correct for
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dispersion in density functional theory calculations.
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:c,image(Eqs/pair_momb.jpg)
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For the {momb} pair style, the following coefficients must be defined
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for each pair of atoms types via the "pair_coeff"_pair_coeff.html
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command as in the examples above, or in the data file or restart files
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read by the "read_data"_read_data.html as described below:
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D0 (energy units)
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alpha (1/distance units)
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r0 (distance units)
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C6 (energy*distance^6 units)
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Rr (distance units, typically sum of atomic vdW radii) :ul
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:line
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[Restrictions:]
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This style is part of the USER-MISC package. It is only enabled if
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LAMMPS is built with that package. See the "Build
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package"_Build_package.html doc page on for more info.
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[Related commands:]
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"pair_coeff"_pair_coeff.html, "pair_style morse"_pair_morse.html
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[Default:] none
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:line
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:link(Grimme)
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[(Grimme)] Grimme, J Comput Chem, 27(15), 1787-1799 (2006).
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:link(Fichthorn)
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[(Fichthorn)] Fichthorn, Balankura, Qi, CrystEngComm, 18(29), 5410-5417 (2016).
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:link(Zhou4)
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[(Zhou)] Zhou, Saidi, Fichthorn, J Phys Chem C, 118(6), 3366-3374 (2014).
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