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Hendrik Heenen 2018-01-21 13:34:02 +01:00
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This Package implements pair, angle and improper styles needed to employ
the MOF-FF force field by Schmid and coworkers with LAMMPS.
MOF-FF is a first principles derived force field with the primary aim
to simulate MOFs and related porous framework materials, using spherical
Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B
2013, 250, 1128-1141.
For the usage of MOF-FF see the example in the example directory as
well as the "MOF+" website (https://www.mofplus.org/content/show/MOF-FF).
The package provides the following features:
* a dispersion damped Buckhingham potential with spherical Gaussian type
charges (dsf and long-range treatment of charges)
* a modified angle/class2 including 6th order polynomial
* a modified angle/cosine style which adds a dispersion damped Buckhingham
1-3 interaction analog to the dihedral/charmm style
* an improper style following the Wilson-Decius definition of the
out-of-plane angle
See the file doc/drude_tutorial.html for getting started.
See the doc pages for "pair_style buck6d/coul/gauss", "anlge_style class2",
"angle_style cosine/buck6d", and "improper_style inversion/harmonic"
commands to get started. Also see the above mentioned website and
literature for further documentation about the force field.
There are example scripts for using this force field in examples/USER/mofff.
The creators of this package are Hendrik Heenen (hendrik.heenen at mytum.de)
and Rochus Schmid (rochus.schmid at rub.de). Contact them directly if you
have questions.