Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "molecular dynamics" keyword
open-moldyn 0.1.0
Tools for molecular dynamics simulation and analysis7 versions - Latest release: about 3 years ago - 1 dependent repositories - 28 downloads last month - 1 stars on GitHub - 2 maintainers
iprpy 0.11.7
Interatomic Potential Repository Python Property Calculations and Tools12 versions - Latest release: about 1 month ago - 1 dependent repositories - 106 downloads last month - 20 stars on GitHub - 1 maintainer
Top 4.8% on pypi.org
6 versions - Latest release: 10 months ago - 4 dependent packages - 9 dependent repositories - 3.4 thousand downloads last month - 80 stars on GitHub - 1 maintainer
pymatgen-analysis-diffusion 2023.8.15
Add-on to pymatgen for diffusion analysis.6 versions - Latest release: 10 months ago - 4 dependent packages - 9 dependent repositories - 3.4 thousand downloads last month - 80 stars on GitHub - 1 maintainer
mdahole2 0.4.0
A Python interface for the HOLE suite tools to analyze an ion channel pore or transporter pathway...1 version - Latest release: 4 months ago - 3.83 thousand downloads last month - 5 stars on GitHub - 1 maintainer
pathsimanalysis 1.1.0
Calculates the geometric similarity of molecular dynamics trajectories using path metrics such as...3 versions - Latest release: 5 months ago - 3.82 thousand downloads last month - 0 stars on GitHub - 3 maintainers
waterdynamics 1.1.0
Analysis of water dynamics in molecular dynamics trajectories and water interactions with other m...4 versions - Latest release: 5 months ago - 3.77 thousand downloads last month - 1 stars on GitHub - 3 maintainers
maicos 0.7.2
Analyse molecular dynamics simulations of interfacial and confined systems.12 versions - Latest release: over 1 year ago - 1 dependent repositories - 148 downloads last month - 17 stars on GitLab.com - 3 maintainers
gamda 0.5 💰
gamda: GPU-Accelerated Molecular Dynamics Analysis3 versions - Latest release: 5 months ago - 45 downloads last month - 7,739 stars on GitHub - 1 maintainer
synd 0.1.4
Synthetic dynamics for trajectory generation5 versions - Latest release: over 1 year ago - 1 dependent repositories - 72 downloads last month - 3 stars on GitHub - 1 maintainer
adaptive-sampling 3.0.1
Sampling algorithms for molecular transitions7 versions - Latest release: 4 months ago - 1 dependent repositories - 59 downloads last month - 7 stars on GitHub - 1 maintainer
md2d 1.2.0
A python module for accurate determination of diffusion coefficient from molecular dynamics2 versions - Latest release: over 1 year ago - 1 dependent repositories - 16 downloads last month - 17 stars on GitHub - 1 maintainer
gemdat 1.2.1
Generalized Molecular Dynamics Analysis Tool10 versions - Latest release: 2 months ago - 44 downloads last month - 18 stars on GitHub - 2 maintainers
pybdynamics 0.0.2
Functions for BD simulations and data-analysis2 versions - Latest release: 12 months ago - 9 downloads last month - 0 stars on GitHub - 1 maintainer
md-davis 0.4.1
A tool for comparative analysis of molecular dynamics simulations of proteins.4 versions - Latest release: over 2 years ago - 1 dependent repositories - 85 downloads last month - 11 stars on GitHub - 1 maintainer
fretraj 0.2.10
Predicting FRET with accessible-contact volumes34 versions - Latest release: 8 months ago - 1 dependent repositories - 739 downloads last month - 8 stars on GitHub - 1 maintainer
Top 6.9% on pypi.org
39 versions - Latest release: about 1 month ago - 3 dependent packages - 5 dependent repositories - 3.72 thousand downloads last month - 77 stars on GitHub - 1 maintainer
atomman 1.4.11
Atomistic Manipulation Toolkit39 versions - Latest release: about 1 month ago - 3 dependent packages - 5 dependent repositories - 3.72 thousand downloads last month - 77 stars on GitHub - 1 maintainer
vizmdend 1.1.0
AMBER mdend file inspector1 version - Latest release: over 10 years ago - 2 dependent repositories - 18 downloads last month - 0 stars on GitHub - 1 maintainer
rigidbodyfit 1.2.1
Align biomolecular structures with densities11 versions - Latest release: over 1 year ago - 1 dependent repositories - 44 downloads last month - 0 stars on GitLab.com - 1 maintainer
dsfinterp 0.1
Cubic Spline Interpolation of Dynamics Structure Factors1 version - Latest release: over 10 years ago - 2 dependent repositories - 11 downloads last month - 0 stars on GitHub - 1 maintainer
prips 1.4
PRIPS: Python Runtime Interface Plugin of SPONGE5 versions - Latest release: 5 months ago - 42 downloads last month - 1 maintainer
lipyphilic 0.11.0
Analyse MD simulations of lipids with python'18 versions - Latest release: 6 months ago - 1 dependent repositories - 234 downloads last month - 29 stars on GitHub - 1 maintainer
easysrv 0.0.3
Easy to use State Reversible Vampnet with fit, transform and fittransform methods3 versions - Latest release: about 2 years ago - 1 dependent repositories - 15 downloads last month - 2 stars on GitHub - 1 maintainer
autopoly 0.0.1
AutoPoly1 version - Latest release: over 1 year ago - 25 downloads last month - 1 maintainer
atsim.potentials 0.4.1
atsim.potentials provides tools for working with pair and embedded atom method potential models i...7 versions - Latest release: over 1 year ago - 3 dependent repositories - 62 downloads last month - 8 stars on GitHub - 1 maintainer
Top 9.2% on pypi.org
5 versions - Latest release: over 1 year ago - 3 dependent packages - 3 dependent repositories - 3.08 thousand downloads last month - 18 stars on GitHub - 1 maintainer
pygpcca 1.0.4
.. |PyPIdownloads| image:: https://static.pepy.tech/personalized-badge/pygpcca?period=total&units...5 versions - Latest release: over 1 year ago - 3 dependent packages - 3 dependent repositories - 3.08 thousand downloads last month - 18 stars on GitHub - 1 maintainer
lammps-cython 0.6.2
Pythonic Wrapper to LAMMPS using cython23 versions - Latest release: almost 5 years ago - 2 dependent repositories - 105 downloads last month - 1 stars on GitLab.com - 1 maintainer
quickdynamics 0.0.0
Molecular dynamic simulation assistant for beginners1 version - Latest release: over 5 years ago - 1 dependent repositories - 7 downloads last month - 1 maintainer
unrolr 0.5.0.3
Dimensionality reduction method for MD trajectories6 versions - Latest release: about 4 years ago - 1 dependent repositories - 67 downloads last month - 2 stars on GitHub - 1 maintainer
mdbenchmark 3.0.1
Quickly generate, start and analyze benchmarks for your molecular dynamics simulations.13 versions - Latest release: over 3 years ago - 1 dependent repositories - 88 downloads last month - 72 stars on GitHub - 3 maintainers
buildcage 0.0.5
Python script to build cage optimimized by OPLS-AA5 versions - Latest release: over 3 years ago - 33 downloads last month - 1 maintainer
gmxbatch 0.0.2.dev0
Python tools for writing GROMACS batch scripts1 version - Latest release: about 4 years ago - 1 dependent repositories - 12 downloads last month - 2 stars on GitLab.com - 1 maintainer
mdpeditor 1.2.5
Edit simulation parameter input files for GROMACS16 versions - Latest release: about 2 years ago - 1 dependent repositories - 58 downloads last month - 1 stars on GitLab.com - 1 maintainer
radonpy-pypi 0.2.9
RadonPy is a Python library to automate physical property calculations for polymer informatics.4 versions - Latest release: 6 months ago - 233 downloads last month - 119 stars on GitHub - 1 maintainer
simlearn 1.0.0
Simlearn is a way how to teach/learn about simulations with a joy. PyStar is a main application o...1 version - Latest release: over 2 years ago - 1 dependent repositories - 8 downloads last month - 0 stars on GitLab.com - 1 maintainer
flatgraphene 0.3.6
Generate mono and multilayer graphene geometries10 versions - Latest release: over 2 years ago - 1 dependent repositories - 21 downloads last month - 3 stars on GitHub - 1 maintainer
Top 9.9% on pypi.org
21 versions - Latest release: about 1 month ago - 2 dependent packages - 3 dependent repositories - 7.13 thousand downloads last month - 10 stars on GitHub - 1 maintainer
potentials 0.3.8
API database tools for accessing the NIST Interatomic Potentials Repository: explore and download...21 versions - Latest release: about 1 month ago - 2 dependent packages - 3 dependent repositories - 7.13 thousand downloads last month - 10 stars on GitHub - 1 maintainer
mddatasetbuilder 1.3.8
A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS traj...28 versions - Latest release: 9 months ago - 1 dependent repositories - 109 downloads last month - 36 stars on GitHub - 1 maintainer
dynasor 1.1.1
Dynamical structure factors and correlation7 versions - Latest release: over 2 years ago - 1 dependent repositories - 280 downloads last month - 24 stars on GitLab.com - 2 maintainers
partycls 2.0.2
Unsupervised learning of the structure of particulate systems5 versions - Latest release: 7 months ago - 1 dependent repositories - 21 downloads last month - 11 stars on GitHub - 1 maintainer
logdensity 0.1.dev0
take the logarithm of a cryo-EM density1 version - Latest release: over 1 year ago - 12 downloads last month - 0 stars on GitLab.com - 1 maintainer
mechanica 0.0.30.dev4
Interactive physics simulation engine38 versions - Latest release: about 3 years ago - 1 dependent repositories - 68 downloads last month - 1 maintainer
lammps-step 2024.3.22
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.48 versions - Latest release: 3 months ago - 1 dependent repositories - 244 downloads last month - 2 stars on GitHub - 1 maintainer
rcbs.py 0.2.0
Python package useful for analysing MD trajectories and creating QMMM models built on top of MDAn...7 versions - Latest release: over 1 year ago - 36 downloads last month - 3 stars on GitHub - 1 maintainer
mdanse-gui 0.1.0a2
MDANSE GUI package - the graphical interface for MDANSE2 versions - Latest release: 2 months ago - 87 downloads last month - 15 stars on GitHub - 1 maintainer
Top 3.5% on pypi.org
12 versions - Latest release: about 4 years ago - 3 dependent packages - 13 dependent repositories - 1.27 thousand downloads last month - 31 stars on GitLab.com - 2 maintainers
hiphive 0.7.1
High-order force constants for the masses12 versions - Latest release: about 4 years ago - 3 dependent packages - 13 dependent repositories - 1.27 thousand downloads last month - 31 stars on GitLab.com - 2 maintainers
sclmd 0.4.7
Semi-classical Langevin molecular dynamics34 versions - Latest release: over 1 year ago - 1 dependent repositories - 92 downloads last month - 2 stars on GitHub - 1 maintainer
mdigest 0.1.8
Best practices made easy for analysis of correlated motions from molecular dynamics simulations.9 versions - Latest release: 7 months ago - 62 downloads last month - 25 stars on GitHub - 2 maintainers
mrcsmooth 0.2
Downsample cryo-EM densities1 version - Latest release: about 2 years ago - 1 dependent repositories - 13 downloads last month - 0 stars on GitLab.com - 1 maintainer
easymda 0.3.4
Easy MD Analysis (EMDA) is a Python package created with the aim of providing an easy, yet powerf...7 versions - Latest release: 3 months ago - 19 downloads last month - 0 stars on GitHub - 1 maintainer
simphony-osp-simlammps 4.0.0
LAMMPS wrapper for SimPhoNy1 version - Latest release: over 1 year ago - 33 downloads last month - 0 stars on GitHub - 1 maintainer
Top 10.0% on pypi.org
5 versions - Latest release: over 5 years ago - 3 dependent packages - 2 dependent repositories - 358 downloads last month - 44 stars on GitHub - 3 maintainers
pydiffmap 0.2.0
Library for constructing variable bandwidth diffusion maps5 versions - Latest release: over 5 years ago - 3 dependent packages - 2 dependent repositories - 358 downloads last month - 44 stars on GitHub - 3 maintainers
mdanse 2.0.0a1
MDANSE Core package - Molecular Dynamics trajectory handling and analysis code1 version - Latest release: 2 months ago - 120 downloads last month - 15 stars on GitHub - 1 maintainer
conservedwatersearch 0.4.1
Conserved water search is a tool for finding conserved water molecules from MD trajectories.9 versions - Latest release: 30 days ago - 1 dependent package - 1 dependent repositories - 157 downloads last month - 11 stars on GitHub - 1 maintainer
dompap 0.0.5
Simulations of point-like particles in any dimension with any pair potential5 versions - Latest release: 4 months ago - 31 downloads last month - 0 stars on GitHub - 1 maintainer
gmxpy 0.0.5
Wrapping GROMACS by Python for me5 versions - Latest release: 30 days ago - 140 downloads last month - 0 stars on GitHub - 1 maintainer
Top 5.6% on pypi.org
3 versions - Latest release: over 1 year ago - 28 downloads last month - 3 stars on GitHub - 1 maintainer
nanoreactor-processing 1.1.1 removed
Automated evaluation of computational nanoreactor simulations3 versions - Latest release: over 1 year ago - 28 downloads last month - 3 stars on GitHub - 1 maintainer
pydanamics 0.0.0
Molecular dynamic simulation assistant for beginners1 version - Latest release: over 5 years ago - 1 dependent repositories - 7 downloads last month - 1 maintainer
fretlabel 0.2.0
PyMOL plugin to interactively label nucleic acids with fluorophores in silico3 versions - Latest release: over 2 years ago - 1 dependent repositories - 34 downloads last month - 4 stars on GitHub - 1 maintainer
waternetworkanalysis 0.4.0
Set of tools for input preparation for conserved water search from MD trajectories (gromacs, ambe...8 versions - Latest release: 2 months ago - 104 downloads last month - 14 stars on GitHub - 1 maintainer
Related Keywords
simulation
15
python
14
molecular-dynamics
13
analysis
7
atomistic
6
GROMACS
5
simulations
4
gromacs
4
molecular-dynamics-simulation
4
atomic
4
lammps
4
computational-chemistry
3
data-analysis
3
science
3
MDAnalysis
3
computational chemistry
3
chemistry
3
physics
3
molecular simulations
3
atom
3
Amber
2
MD
2
diffusion
2
energy
2
interatomic potential
2
rdkit
2
mdend
2
AMBER
2
neutron-scattering
2
dimensionality reduction
2
PDB
2
biochemistry
2
single-molecule
2
chemical reactions
2
qt-gui
2
FRET
2
LAMMPS
2
wrapper
2
mdanalysis
2
dynamics
2
thermal conductivity
2
correlation
2
SPONGE
2
conserved water
2
biosimulation
2
bioinformatics
2
forcefield
2
machine learning
2
protein
2
phonons
2
moldyn
1
phonon dispersion
1
solids
1
spectral energy density
1
structure factor
1
condensed matter
1
structure
1
unsupervised
1
clustering
1
particle
1
descriptor
1
psi4
1
LJ
1
CG
1
twisted
1
bilayer
1
graphene
1
graphite
1
scientific
1
engineering
1
ase
1
force field
1
dataset
1
md
1
neural-network
1
X-ray diffraction
1
correlation functions
1
dynamic structure factor
1
electron diffraction
1
inelastic X-ray scattering
1
inelastic electron scattering
1
inelastic neutron scattering
1
inelastic scattering
1
liquids
1
neutron diffraction
1
quantum bath
1
semiclassical generalized Langevin equation
1
MD trajectory analysis
1
correlated motions
1
network analysis
1
community network
1
simphony
1
Fraunhofer IWM
1
diffusion maps
1
manifold learning
1
Lennard-Jones
1
harmonic repulsive
1
particle simulation
1
soft sphere
1
automated
1