33 lines
1.5 KiB
Plaintext
33 lines
1.5 KiB
Plaintext
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.
|