Description of MolMod package
by Andriy Zhugayevych
MolMod is a molecular modelling package.
If you have comments, suggestions, or have found a bug, please email me.
Tested for Maple 17 on Windows 7 and 10.
- Use the same commands to process input/output of various programs (Gaussian, VASP, MOPAC, LAMMPS etc).
- Read/write of commonly used formats for geometry and wave-function.
- Comprehensive support of symmetry: e.g. you can find all symmetry inequivalent elements of tight binding Hamiltonian.
- Computational geometry: matching/morphing two systems of atoms, coordination polyhedra, fragmentation, atom type classification etc.
- Quantum chemistry: vibrationally resolved electronic spectra, coarse graining of electronic Hamiltonian.
- Ready-to-use notebooks for most common tasks in computational materials science including batch calculations.
- Download source files MolMod.zip, unzip to any location, open
install.mw and follow the instructions.
- Windows users: If failed to install or you don't need the source, download MolMod_lib.zip and unzip to Maple library folder
- Experienced users: the package can be initialized by reading MolMod.ini with Maple "read" command.
- If not exist, create
UserConfigurationFolder (see its definition here). Use MolMod_Setup.ini as a template.
- The documentation is built into the Maple Help system. Individual help pages are also available as individual mw-files.
- Sergey Matveev
- Artem Naumov – force fields
- Sergei Tretiak – vibronic couplings
- Read/write/manipulate wave-function (for VASP see Fortran code here)
WriteMGF for Slater orbitals
- Canonic fundamental domain (similar to
SymmetrizeCell for subperiodic groups
- Convert point group symmetry to MOPAC input format
- A program (f90 or any C) which takes a LAMMPS binary dump file
and creates md-file in this binary format. This program should run autonomously locally or remotely.
ReadDump/WriteDump commands, lammps/.../tools/binary2txt.cpp, Gaussian readdump for examples.