Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
Top 6.5% on conda-forge.org
Top 1.9% dependent packages on conda-forge.org
Top 4.3% dependent repos on conda-forge.org
Top 7.7% forks on conda-forge.org
Top 1.9% dependent packages on conda-forge.org
Top 4.3% dependent repos on conda-forge.org
Top 7.7% forks on conda-forge.org
conda-forge.org : openmm
OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that make it truly unique among simulation codes. OpenMM is MIT licensed with some LGPL portions (CUDA and OpenCL platforms).
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purl: pkg:conda/openmm
Keywords: molecular-dynamics, simulation
License: Other
Latest release: over 2 years ago
First release: over 3 years ago
Dependent packages: 35
Dependent repositories: 66
Stars: 1,140 on GitHub
Forks: 454 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 25 days ago
openff-toolkit 0.11.4
The Open Force Field Toolkit, built by the Open Force Field Initiative, is a Python toolkit for t...15 versions - Latest release: over 1 year ago - 8 dependent packages - 14 dependent repositories - 232 stars on GitHub
openff-toolkit-base 0.11.4
The Open Force Field Toolkit, built by the Open Force Field Initiative, is a Python toolkit for t...15 versions - Latest release: over 1 year ago - 13 dependent packages - 2 dependent repositories - 232 stars on GitHub
openff-models 0.0.1
Helper classes for Pydantic compatibility in the OpenFF stack2 versions - Latest release: over 1 year ago - 1 dependent repositories - 3 stars on GitHub
opensmog 1.1.1
OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based ...6 versions - Latest release: over 1 year ago - 11 stars on GitHub
openmmtorchplugin 1.0.1
This is a plugin for OpenMM that allows neural networks to access force and energy. It is impleme...3 versions - Latest release: over 1 year ago - 1 dependent package - 0 stars on GitHub
openmichrom 1.0.5
7 versions - Latest release: over 1 year ago - 5 stars on GitHubopenff-interchange 0.2.2
A project (and object) for storing, manipulating, and converting molecular mechanics data.8 versions - Latest release: over 1 year ago - 1 dependent package - 3 dependent repositories - 34 stars on GitHub
openff-interchange-base 0.2.2
A project (and object) for storing, manipulating, and converting molecular mechanics data.9 versions - Latest release: over 1 year ago - 2 dependent packages - 1 dependent repositories - 34 stars on GitHub
ties_md 1.4.1
TIES_MD allows for the automation of binding free energy calculations in NAMD and OpenMM followin...3 versions - Latest release: over 1 year ago - 17 stars on GitHub
espaloma 0.2.4
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹...3 versions - Latest release: over 1 year ago - 123 stars on GitHub
transformato 0.3
Transformato is a tool which creates files for mutating one ligand into another (relative binding...1 version - Latest release: over 1 year ago - 12 stars on GitHub
openmmforcefields 0.11.2
Support for AMBER and CHARMM force fields and small molecule parameterization with GAFF and the O...5 versions - Latest release: over 1 year ago - 5 dependent packages - 10 dependent repositories - 135 stars on GitHub
openff-evaluator 0.4.0
A physical property evaluation toolkit from the Open Forcefield Consortium.10 versions - Latest release: over 1 year ago - 2 dependent repositories - 36 stars on GitHub
openff-evaluator-base 0.4.0
A physical property evaluation toolkit from the Open Forcefield Consortium.6 versions - Latest release: over 1 year ago - 1 dependent package - 30 stars on GitHub
foyer 0.11.3
Foyer is an open-source Python tool that enables users to define and apply force field atom-typin...13 versions - Latest release: over 1 year ago - 4 dependent packages - 18 dependent repositories - 84 stars on GitHub
openmm-dlext 0.2.1
The plugin is intended to provide a OpenMM::Force derived class that does no direct computation, ...1 version - Latest release: almost 2 years ago - 1 stars on GitHub
openmmtools 0.21.5
openmmtools is a Python library layer that sits on top of OpenMM to provide access to a variety o...10 versions - Latest release: almost 2 years ago - 9 dependent packages - 15 dependent repositories - 166 stars on GitHub
openmm-torch 0.8
This is a plugin for OpenMM that allows neural networks to be used for defining forces. It is imp...8 versions - Latest release: almost 2 years ago - 1 dependent package - 1 dependent repositories - 113 stars on GitHub
meld 0.6.1
MELD is a GPU-accelerated framework for integratie structural biology.6 versions - Latest release: almost 2 years ago - 34 stars on GitHub
fegrow 1.0.2
FEgrow is an interactive workflow for building user-defined congeneric series of ligands in prote...1 version - Latest release: almost 2 years ago - 63 stars on GitHub
perses 0.10.1
Experiments with expanded ensemble simulation to explore chemical and mutational space9 versions - Latest release: almost 2 years ago - 3 dependent repositories - 126 stars on GitHub
teachopencadd 2021.12.2
TeachOpenCADD is a teaching platform for computer-aided drug design (CADD). The platform offers p...5 versions - Latest release: almost 2 years ago - 461 stars on GitHub
openmm-atmmetaforce-plugin 0.3.1
This plugin implements the Alchemical Transfer Potential (ATM) for the calculation of absolute an...3 versions - Latest release: almost 2 years ago - 27 stars on GitHub
openff-bespokefit 0.1.2
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.3 versions - Latest release: about 2 years ago - 1 dependent repositories - 34 stars on GitHub
absolv-base 0.0.1
A framework that aims to offer a simple API for computing the change in free energy when transfer...1 version - Latest release: about 2 years ago - 7 stars on GitHub
ommprotocol 0.1.13
A command line application to launch molecular dynamics simulations with OpenMM1 version - Latest release: about 2 years ago - 32 stars on GitHub
seekr2_openmm_plugin 0.1.4
Fast and versatile multiscale milestoning to compute molecular thermodynamics and kinetics.3 versions - Latest release: about 2 years ago - 22 stars on GitHub
openfe 0.2.1
The Open Free Energy (OpenFE) project is dedicated to the maintenance and development of open sou...5 versions - Latest release: about 2 years ago - 1 dependent repositories - 62 stars on GitHub
openmm-setup 1.3
This is an application for configuring and running simulations with OpenMM. It provides a graphic...2 versions - Latest release: over 2 years ago - 25 stars on GitHub
absolv 0.0.1
A framework that aims to offer a simple API for computing the change in free energy when transfer...1 version - Latest release: over 2 years ago - 7 stars on GitHub
smirnoff-plugins 0.0.2
A framework that provides chasses which enable the use of custom force field functional forms in ...2 versions - Latest release: over 2 years ago - 6 stars on GitHub
pdbfixer 1.8.1
PDBFixer is an easy to use application for fixing problems in Protein Data Bank files in preparat...3 versions - Latest release: over 2 years ago - 8 dependent packages - 12 dependent repositories - 293 stars on GitHub
openmoltools 0.8.8
This set of tools allows users to automate various tasks related to simulating small molecules us...2 versions - Latest release: over 2 years ago - 3 dependent packages - 5 dependent repositories - 56 stars on GitHub
yank 0.25.2
YANK is a testbed for experimenting with algorithms for the efficient computation of small molecu...1 version - Latest release: over 3 years ago - 2 dependent packages - 1 dependent repositories - 149 stars on GitHub
openmm-plumed 1.0
This project provides a connection between OpenMM and PLUMED. It allows you to bias or analyze an...1 version - Latest release: over 3 years ago - 38 stars on GitHub