Differentiable molecular simulation of proteins with a coarse-grained potential
-
Updated
Feb 21, 2022 - Python
Differentiable molecular simulation of proteins with a coarse-grained potential
calculate madelung potential from VASP CONTCAR file
A PyTorch Example of Potential Fitting
Plot individual potential functions that comprise force fields. Ideal for presentations. Includes energy terms for bonds (harmonic), angles (harmonic), proper torsion (periodic cosine), improper torsion (harmonic), van der Waals (Lennard-Jones), electrostatics (Coulomb), and the Morse potential.
Master thesis: JAT (Jraph Attention Networks), a deep learning architecture to predict the potential energy and forces of molecules. Adapts Graph Attention Networks (GATv2) within the Message Passing Neural Networks framework to computational chemistry in JAX
Standardized parameterization of sinoatrial node myocyte action potentials
Add a description, image, and links to the potential topic page so that developers can more easily learn about it.
To associate your repository with the potential topic, visit your repo's landing page and select "manage topics."