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openmm

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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

openmm

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

C++

1,484

pdbfixer

PDBFixer fixes problems in PDB files

Python

465

openmmforcefields

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

Python

252

openmm-torch

OpenMM plugin to define forces with neural networks

C++

180

spice-dataset

A collection of QM data for training potential functions

Python

150

NNPOps

High-performance operations for neural network potentials

C++

openmm-ml

High level API for using machine learning models in OpenMM simulations

Python

openmm-plumed

OpenMM plugin to interface with PLUMED

C++

openmm-setup

An application for configuring and running simulations with OpenMM

HTML

openmm-cookbook

The OpenMM Cookbook and Tutorials

Jupyter Notebook

openmm-tensorflow

OpenMM plugin to define forces with neural networks

C++

openmm_workshops

Jupyter Notebook

openmmexampleplugin

An example of how to write a plugin for OpenMM

C++

spice-models

Models trained on the SPICE dataset

Python

openmm-xtb

OpenMM plugin to interface with XTB

C++

openmm-tensorrt

OpenMM plugin to define forces with a TensorRT graph

C++

nutmeg

The Nutmeg machine learning models

Python

openmm-org

Content of https://openmm.org

Vue

openmm-wheels

Shell

openmm/openmm-feedstock

openmm

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