Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "molecular-dynamics" keyword
hoomd 3.6.0
HOOMD-blue is a general-purpose particle simulation toolkit, implementing molecular dynamics and ...29 versions - Latest release: over 1 year ago - 1 dependent package - 17 dependent repositories - 247 stars on GitHub
mbuild 0.15.1
With just a few lines of mBuild code, you can assemble reusable components into complex molecular...18 versions - Latest release: over 1 year ago - 3 dependent packages - 19 dependent repositories - 126 stars on GitHub
freud 2.12.0
The freud Python library provides a simple, flexible, powerful set of tools for analyzing traject...25 versions - Latest release: over 1 year ago - 3 dependent packages - 13 dependent repositories - 203 stars on GitHub
Top 6.5% on conda-forge.org
4 versions - Latest release: about 2 years ago - 35 dependent packages - 66 dependent repositories - 1,140 stars on GitHub
openmm 7.7.0
OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application ...4 versions - Latest release: about 2 years ago - 35 dependent packages - 66 dependent repositories - 1,140 stars on GitHub
plumed 2.8.1
PLUMED is an open source library for free energy calculations in molecular systems which works to...13 versions - Latest release: over 1 year ago - 3 dependent packages - 2 dependent repositories - 275 stars on GitHub
lipyphilic 0.10.0
A Python toolkit for the analyis of lipid membrane simulations11 versions - Latest release: over 2 years ago - 1 dependent repositories - 17 stars on GitHub
loos 4.0.3
LOOS is a C++ library for developing new tools to analyze molecular dynamics simulations. It is d...3 versions - Latest release: over 1 year ago - 106 stars on GitHub
nequip 0.5.5
NequIP is a code for building E(3)-equivariant interatomic potentials2 versions - Latest release: almost 2 years ago - 325 stars on GitHub
Top 7.4% on conda-forge.org
14 versions - Latest release: over 1 year ago - 15 dependent packages - 32 dependent repositories - 1,082 stars on GitHub
mdanalysis 2.3.0
MDAnalysis is a Python library to analyze trajectories from molecular dynamics (MD) simulations. ...14 versions - Latest release: over 1 year ago - 15 dependent packages - 32 dependent repositories - 1,082 stars on GitHub
mdanalysistests 2.3.0
MDAnalysis is a Python library to analyze molecular dynamics simulations.16 versions - Latest release: over 1 year ago - 1 dependent repositories - 985 stars on GitHub
votca 2022
VOTCA is a software package which focuses on the analysis of molecular dynamics data, the develop...2 versions - Latest release: about 2 years ago - 31 stars on GitHub
mdacli 0.1.19
mdacli is a simple command line interface (CLI) to the analysis classes of MDAnalysis using argpa...3 versions - Latest release: over 1 year ago - 1 dependent package - 13 stars on GitHub
mdanalysisdata 0.8.1
The MDAnalysisData package unifies access to test and example trajectories that can be used for w...6 versions - Latest release: over 2 years ago - 1 dependent repositories - 6 stars on GitHub
pmda 0.3.0
Ready to use analysis and buildings blocks to write parallel analysis algorithms using MDAnalysis...4 versions - Latest release: over 4 years ago - 29 stars on GitHub
contact_map 0.7.0
Contact maps based on MDTraj; useful for studying for intramolecular and intermolecular contacts ...10 versions - Latest release: over 3 years ago - 29 stars on GitHub
moltemplate 2.20.15
A general cross-platform tool for preparing simulations of molecules and complex molecular assemb...11 versions - Latest release: over 1 year ago - 1 dependent repositories - 179 stars on GitHub
barnaba 0.1.8
Barnaba is a tool for analyzing RNA three-dimensional structures and simulations. Barnaba uses MD...2 versions - Latest release: almost 2 years ago - 28 stars on GitHub
mdbenchmark 3.0.1
MDBenchmark is a tool to squeeze the maximum out of your limited computing resources. It tries to...10 versions - Latest release: almost 2 years ago - 67 stars on GitHub
alchemlyb 1.0.0
the simple alchemistry library3 versions - Latest release: over 1 year ago - 1 dependent repositories - 134 stars on GitHub
pytim 0.9.0
Pytim provides a set of tools for interfacial analysis in molecular simulations. Most major confi...10 versions - Latest release: about 2 years ago - 62 stars on GitHub
pyemma 2.5.12
PyEMMA (EMMA = Emma's Markov Model Algorithms) is an open source Python/C package for analysis of...18 versions - Latest release: over 1 year ago - 2 dependent packages - 5 dependent repositories - 274 stars on GitHub
Top 9.1% on conda-forge.org
9 versions - Latest release: over 1 year ago - 28 dependent packages - 70 dependent repositories - 433 stars on GitHub
mdtraj 1.9.7
MDTraj is a python library that allows users to manipulate molecular dynamics (MD) trajectories a...9 versions - Latest release: over 1 year ago - 28 dependent packages - 70 dependent repositories - 433 stars on GitHub
msmbuilder 3.8.0
MSMBuilder is an application and python library. It builds statistical models for high-dimensiona...3 versions - Latest release: over 1 year ago - 1 dependent repositories - 137 stars on GitHub
calphy 1.2.4
A Python library and command line interface for automated free energy calculations12 versions - Latest release: over 1 year ago - 2 dependent repositories - 28 stars on GitHub
physical_validation 1.0.4
physical_validation is a package aimed at testing results obtained by molecular dynamics simulati...4 versions - Latest release: over 2 years ago - 39 stars on GitHub
dynaphopy 1.17.13
Software to calculate crystal microscopic anharmonic properties from molecular dynamics (MD) usin...16 versions - Latest release: almost 2 years ago - 1 dependent package - 77 stars on GitHub
gromacswrapper 0.8.2
GromacsWrapper is a Python package that wraps system calls to GROMACS tools into thin classes. Th...1 version - Latest release: over 1 year ago - 1 dependent package - 142 stars on GitHub
psiresp 0.4.2
PsiRESP is a package for calculating atomic partial charges from restrained and unrestrained elec...5 versions - Latest release: about 2 years ago - 16 stars on GitHub
psiresp-base 0.4.2
PsiRESP is a package for calculating atomic partial charges from restrained and unrestrained elec...5 versions - Latest release: about 2 years ago - 1 dependent package - 16 stars on GitHub
pwtools 1.2.3
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targete...5 versions - Latest release: over 2 years ago - 49 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
schnetpack 1.0.1
SchNetPack aims to provide accessible atomistic neural networks that can be trained and applied o...3 versions - Latest release: over 1 year ago - 568 stars on GitHub
openff-toolkit-examples 0.11.4
The Open Force Field Toolkit, built by the Open Force Field Initiative, is a Python toolkit for t...12 versions - Latest release: over 1 year ago - 232 stars on GitHub
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
pyiron_gpl 0.0.3
Additional modules for the pyiron IDE licensed under GPLv33 versions - Latest release: about 3 years ago - 3 dependent repositories - 0 stars on GitHub
py-plumed 2.8.1
PLUMED is an open source library for free energy calculations in molecular systems which works to...12 versions - Latest release: over 1 year ago - 1 dependent repositories - 276 stars on GitHub
deepmd-kit 2.1.5
A deep learning package for many-body potential energy representation and molecular dynamics20 versions - Latest release: over 1 year ago - 1 dependent repositories - 1,071 stars on GitHub
torchmd 0.0.2
TorchMD intends to provide a simple to use API for performing molecular dynamics using PyTorch. T...1 version - Latest release: over 2 years ago - 334 stars on GitHub
pyemma_tutorials 1.0
A collection of Jupyter notebooks, which introduce the usage of PyEMMA to build kinetic models5 versions - Latest release: about 5 years ago - 2 dependent repositories - 51 stars on GitHub
molpx 0.1.7
IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook3 versions - Latest release: over 1 year ago - 37 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
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
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
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
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
prolif 1.1.0
Interaction Fingerprints for protein-ligand complexes and more2 versions - Latest release: over 1 year ago - 1 dependent repositories - 218 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
pyiron_contrib 0.1.5
Repository for user-generated plugins to the pyiron IDE.20 versions - Latest release: almost 2 years ago - 6 dependent repositories - 6 stars on GitHub
pycgtool 2.0.0
PyCGTOOL is a tool to aid in parametrising coarse-grained (CG) molecular mechanics models of smal...3 versions - Latest release: about 2 years ago - 44 stars on GitHub
moldyn-clustering 1.3.1
This software package provides extensive tools for fast, robust and stable clustering of molecula...4 versions - Latest release: over 3 years ago - 14 stars on GitHub
pyscal 2.10.18
pyscal is a python module for the calculation of local atomic structural environments including S...34 versions - Latest release: over 1 year ago - 3 dependent packages - 10 dependent repositories - 44 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
qcxms 5.2.0
Quantum mechanic mass spectrometry calculation program2 versions - Latest release: almost 2 years ago - 25 stars on GitHub
nnpops 0.2
High-performance operations for neural network potentials1 version - Latest release: about 2 years ago - 1 dependent repositories - 55 stars on GitHub
Top 8.0% on conda-forge.org
13 versions - Latest release: over 3 years ago - 4 dependent packages - 40 dependent repositories - 1,611 stars on GitHub
lammps 2020.12.24
LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel ...13 versions - Latest release: over 3 years ago - 4 dependent packages - 40 dependent repositories - 1,611 stars on GitHub
tidynamics 1.0.0
tidynamics performs the computation of mean-square displacements and correlation functions. tidyn...2 versions - Latest release: over 5 years ago - 2 dependent packages - 1 dependent repositories - 16 stars on GitHub
Related Keywords
python
26
computational-chemistry
11
lammps
8
openmm
8
science
7
free-energy
7
simulation
6
mdanalysis
6
force-fields
5
gromacs
5
trajectory-analysis
5
molecular-simulation
5
amber
5
analysis
5
machine-learning
4
coarse-grained-molecular-dynamics
4
molecular-dynamics-simulation
4
molecular-mechanics
4
cuda
4
tica
3
smirnoff-force-field
3
free-energy-calculations
3
open-force-field-consortium
3
nsf-grant-che-1738979
3
forcefield-parameterization
3
markov-model
3
forcefield
3
chemical-environment-perception
3
molecular-simulations
2
mdtraj
2
namd
2
cpp
2
hmm
2
pyiron
2
cli
2
command-line
2
clustering
2
dft
2
biophysics
2
molecular-modeling
2
alchemical-free-energy-calculations
2
free-energy-perturbation
2
atomic-charges
2
molecule-builder
2
psi4
2
data-analysis
2
particle-system
2
scientific-computing
2
monte-carlo-simulation
2
c-plus-plus
2
ase
2
enhanced-sampling
2
plugin
2
plumed
2
plumed2
2
deep-learning
2
drug-discovery
2
gpu
2
interatomic-potentials
2
materials-science
2
pytorch
2
multivariate-regression
1
ipi
1
potential-energy
1
deepmd
1
rocm
1
kernel-ridge-regression
1
command-line-tool
1
quantum-chemistry
1
parameter-sweep
1
polynomial-regression
1
postprocessing
1
neural-network
1
condensed-matter
1
preprocessing
1
quantum-espresso
1
quasi-harmonic-approximation
1
sqlite
1
radial-pair-correlation-function
1
radial-distribution-function
1
radial-basis-function
1
chemoinformatics
1
docking
1
drug-design
1
rdkit
1
bond-order-parameters
1
nucleation
1
order-parameters
1
solid-state-physics
1
steinhardt
1
steinhardt-bond-order-parameters
1
atom-typing
1
disseminating-forcefields
1
force-field
1
foyer
1
computational-mass-spectrometry
1
mass-spectrometry
1
kokkos
1
correlation
1
numpy
1