From 5212e95787eedd71c6f50be0ebf91201217fb48b Mon Sep 17 00:00:00 2001 From: Hendrik Heenen Date: Sun, 21 Jan 2018 13:34:02 +0100 Subject: [PATCH] added src/USER-MOFFF/README --- src/USER-MOFFF/README | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 src/USER-MOFFF/README diff --git a/src/USER-MOFFF/README b/src/USER-MOFFF/README new file mode 100644 index 0000000000..1cc74392dc --- /dev/null +++ b/src/USER-MOFFF/README @@ -0,0 +1,32 @@ +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.