Pinned Repositories
acpype_lite
OFFICIAL: AnteChamber PYthon Parser interfacE
alchemlyb
the simple alchemistry library
Allen-Tildesley_examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
apbs-pdb2pqr
APBS - software for biomolecular electrostatics and solvation
avogadro
Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related a
JSME_ipywidget
JSME Molecule Editor ipywidget for jupyter notebook
martini-forcefields
Collection of interaction and molecule parameters for the Martini3 force-field
md-scripts
A collections of scripts for working molecular dynamics simulations
Pymol-script-repo
Collected scripts for Pymol
pyreweighting
molmdl's Repositories
molmdl/acpype_lite
OFFICIAL: AnteChamber PYthon Parser interfacE
molmdl/alchemlyb
the simple alchemistry library
molmdl/Allen-Tildesley_examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
molmdl/apbs-pdb2pqr
APBS - software for biomolecular electrostatics and solvation
molmdl/avogadro
Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related a
molmdl/JSME_ipywidget
JSME Molecule Editor ipywidget for jupyter notebook
molmdl/martini-forcefields
Collection of interaction and molecule parameters for the Martini3 force-field
molmdl/md-scripts
A collections of scripts for working molecular dynamics simulations
molmdl/Pymol-script-repo
Collected scripts for Pymol
molmdl/pyreweighting
molmdl/python-and-data-workshop
Workshop that goes beyond beginner's python to give Jupyter use, intermediate python and data handling with pandas and matplotlib
molmdl/rdkit-scripts_dd
rdkit scripts making life easier
molmdl/research-scripts
Different run and analysis scripts as described in the research guides.
molmdl/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data