lvotapka Goto Github PK

coutsias

Solve differential equations using spectral methods developed by E. Coutsias

dmol-book

Deep learning for molecules and materials book

git_workshop

meld

Modeling with limited data

meld-openmm-plugin

Meld plugin for OpenMM

mmvt_seekr

MMVT SEEKR is a multiscale simulation approach for calculating ligand binding kinetics

netsci

netsci_paper

Data and scripts to analyze netsci for paper.

numpy

The fundamental package for scientific computing with Python.

onedimensionalcom

OneDimensionalCOM until I update meld-openmm-plugin

openforcefield.org

Hugo website source for openforcefield.org

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openseekr

OpenSEEKR is an extension of the SEEKR suit of open-source scripts and tools designed to enable researchers to perform multiscale computation of the kinetics of molecular binding, unbinding, and transport using a combination of molecular dynamics, Brownian dynamics, and milestoning theory.

opensmiles

The OpenSMILES specification

qmmmrebind

Quantum Mechanics – Molecular Mechanics ( QMMM ) forcefield Reparamaterisation of the Binding site for the receptor-ligand complexes

qmrebind

Quantum Mechanical - Molecular Mechanical Re-parameterization of the Receptor-Ligand Binding site implemented in Simulation Enabled Estimation of Kinetic Rates (SEEKR)

seekr

Simulation-Enabled Estimation of Kinetic Rates (SEEKR): a suite of open-source scripts and tools designed to enable researchers to perform multiscale computation of the kinetics of molecular binding, unbinding, and transport using a combination of molecular dynamics, Brownian dynamics, and milestoning theory.

seekrtools

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

symbolic