Popular repositories Loading

1. mane292 mane292 Public

   Config files for my GitHub profile.

2. PyLAT PyLAT Public

   Forked from MaginnGroup/PyLAT

   Python

3. quantumPDB quantumPDB Public

   Forked from davidkastner/quantumPDB

   Workflow for generate a database of proteins with quantum properties

   Python

4. pyEF pyEF Public

   Forked from hjkgrp/pyEF

   Package for the calculating electric fields and ESP in molecular systems.

   Python

5. Enerzyme Enerzyme Public

   Forked from Benzoin96485/Enerzyme

   Next generation machine learning force field on enzymatic catalysis

   Python

6. autoBind autoBind Public

   A repo to automatically parametrize classical force fields for Pd2L4 cages and carry out enhanced sampling to quantify organic substrate binding affinities

   Python