Center for Molecular Modeling (CMM), Ghent University
Technologiepark 46, 9052 Zwijnaarde, Belgium
Belgium
Pinned Repositories
DeltaCodesDFT
Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism
md-tracks
MD-Tracks is a statistical analysis toolkit for molecular dynamics and monte carlo simulations.
micmec
MicMec, the first implementation of the micromechanical model, ever.
molmod
MolMod is a collection of molecular modelling tools for python.
openmm-tutorial-msbs
OpenMM tutorial for the MSBS course
psiflow
scalable molecular simulation
QuickFF
A Python code to quickly derive ab initio parameterized force fields.
tamkin
TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
yaff
Yaff is yet another force-field code
zeobuilder
Zeobuilder is an extensible GUI-toolkit for molecular model construction.
Center for Molecular Modeling (CMM), Ghent University's Repositories
molmod/openmm-tutorial-msbs
OpenMM tutorial for the MSBS course
molmod/psiflow
scalable molecular simulation
molmod/molmod
MolMod is a collection of molecular modelling tools for python.
molmod/QuickFF
A Python code to quickly derive ab initio parameterized force fields.
molmod/yaff
Yaff is yet another force-field code
molmod/tamkin
TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
molmod/zeobuilder
Zeobuilder is an extensible GUI-toolkit for molecular model construction.
molmod/DeltaCodesDFT
Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism
molmod/md-tracks
MD-Tracks is a statistical analysis toolkit for molecular dynamics and monte carlo simulations.
molmod/micmec
MicMec, the first implementation of the micromechanical model, ever.
molmod/Tutorial
IPython tutorial notebooks for master students
molmod/hipart
HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.
molmod/gpxrdpy
Python wrapper for PXRD pattern calculation based on pyobjcryst
molmod/QuantumCourses
Quantum mechanics related courses taught by the CMM
molmod/copacof
molmod/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
molmod/pyiron-resources
Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.
molmod/pysqa
Simple queue adapter for Python
molmod/sbc
learned collective variables using smooth basin classification
molmod/tinyff
Minimalistic force-field implementation for teaching purposes