molmod/molmod

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Language
Python
License
GNU General Publi...
Created about 12 years ago
Updated 4 months ago

molmod/molmod

molmod

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MolMod is a collection of molecular modelling tools for python.

openmm-tutorial-msbs

OpenMM tutorial for the MSBS course

Jupyter Notebook

psiflow

Interatomic potential development library

QuickFF

A Python code to quickly derive ab initio parameterized force fields.

yaff

Yaff is yet another force-field code

tamkin

TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.

zeobuilder

Zeobuilder is an extensible GUI-toolkit for molecular model construction.

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.

DeltaCodesDFT

Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism

Tutorial

IPython tutorial notebooks for master students

Jupyter Notebook

hipart

HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.

QuantumCourses

Quantum mechanics related courses taught by the CMM

Jupyter Notebook

gpxrdpy

Python wrapper for PXRD pattern calculation based on pyobjcryst