openmm/openmm-setup

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Created almost 8 years ago
Updated 9 months ago

openmm/openmm-setup

openmm

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An application for configuring and running simulations with OpenMM

openmm

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

pdbfixer

PDBFixer fixes problems in PDB files

openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

openmm-torch

OpenMM plugin to define forces with neural networks

spice-dataset

A collection of QM data for training potential functions

NNPOps

High-performance operations for neural network potentials

openmm-ml

High level API for using machine learning models in OpenMM simulations

openmm-plumed

OpenMM plugin to interface with PLUMED

openmm-cookbook

The OpenMM Cookbook and Tutorials

Jupyter Notebook

openmm-tensorflow

OpenMM plugin to define forces with neural networks

openmm_workshops

Jupyter Notebook

openmmexampleplugin

An example of how to write a plugin for OpenMM

spice-models

Models trained on the SPICE dataset

openmm-xtb

OpenMM plugin to interface with XTB

openmm-tensorrt

OpenMM plugin to define forces with a TensorRT graph

nutmeg

The Nutmeg machine learning models

openmm-org

Content of https://openmm.org

openmm-wheels

openmm-feedstock

Smithy feedstock to run packaging experiments with conda & openmm. For released builds, check the feedstock on Conda Forge: https://github.com/conda-forge/openmm-feedstock