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
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
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 - 4.28 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 - 4.29 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: 4 months ago - 4.2 thousand downloads last month - 1 stars on GitHub - 3 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
gamda 0.5 💰
gamda: GPU-Accelerated Molecular Dynamics Analysis3 versions - Latest release: 4 months ago - 39 downloads last month - 7,739 stars on GitHub - 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
mddatasetbuilder 1.3.8
A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS traj...27 versions - Latest release: 9 months ago - 1 dependent repositories - 282 downloads last month - 36 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 - 2.74 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 - 2.74 thousand downloads last month - 18 stars on GitHub - 1 maintainer
mdanse 2.0.0a1
MDANSE Core package - Molecular Dynamics trajectory handling and analysis code1 version - Latest release: about 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: 11 days ago - 1 dependent package - 1 dependent repositories - 157 downloads last month - 11 stars on GitHub - 1 maintainer
Top 6.9% on pypi.org
39 versions - Latest release: 21 days ago - 3 dependent packages - 5 dependent repositories - 689 downloads last month - 76 stars on GitHub - 1 maintainer
atomman 1.4.11
Atomistic Manipulation Toolkit39 versions - Latest release: 21 days ago - 3 dependent packages - 5 dependent repositories - 689 downloads last month - 76 stars on GitHub - 1 maintainer
mdanse-gui 0.1.0a2
MDANSE GUI package - the graphical interface for MDANSE2 versions - Latest release: about 2 months ago - 245 downloads last month - 15 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: 11 days ago - 140 downloads last month - 0 stars on GitHub - 1 maintainer
gemdat 1.2.1
Generalized Molecular Dynamics Analysis Tool9 versions - Latest release: about 1 month ago - 82 downloads last month - 18 stars on GitHub - 2 maintainers
pybdynamics 0.0.2
Functions for BD simulations and data-analysis2 versions - Latest release: 11 months ago - 23 downloads last month - 0 stars on GitHub - 1 maintainer
radonpy-pypi 0.2.9
RadonPy is a Python library to automate physical property calculations for polymer informatics.4 versions - Latest release: 5 months ago - 127 downloads last month - 111 stars on GitHub - 1 maintainer
logdensity 0.1.dev0
take the logarithm of a cryo-EM density1 version - Latest release: over 1 year ago - 6 downloads last month - 0 stars on GitLab.com - 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
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
unrolr 0.5.0.3
Dimensionality reduction method for MD trajectories6 versions - Latest release: about 4 years ago - 1 dependent repositories - 61 downloads last month - 2 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 - 9 downloads last month - 0 stars on GitLab.com - 1 maintainer
sclmd 0.4.7
Semi-classical Langevin molecular dynamics34 versions - Latest release: over 1 year ago - 1 dependent repositories - 119 downloads last month - 2 stars on GitHub - 1 maintainer
quickdynamics 0.0.0
Molecular dynamic simulation assistant for beginners1 version - Latest release: over 5 years ago - 1 dependent repositories - 9 downloads last month - 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
open-moldyn 0.1.0
Tools for molecular dynamics simulation and analysis7 versions - Latest release: about 3 years ago - 1 dependent repositories - 67 downloads last month - 1 stars on GitHub - 2 maintainers
mdpeditor 1.2.5
Edit simulation parameter input files for GROMACS16 versions - Latest release: about 2 years ago - 1 dependent repositories - 102 downloads last month - 1 stars on GitLab.com - 1 maintainer
md-davis 0.4.1
A tool for comparative analysis of molecular dynamics simulations of proteins.4 versions - Latest release: about 2 years ago - 1 dependent repositories - 121 downloads last month - 11 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 - 92 downloads last month - 72 stars on GitHub - 3 maintainers
lipyphilic 0.11.0
Analyse MD simulations of lipids with python'18 versions - Latest release: 6 months ago - 1 dependent repositories - 527 downloads last month - 28 stars on GitHub - 1 maintainer
lammps-step 2024.3.22
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.48 versions - Latest release: 2 months ago - 1 dependent repositories - 317 downloads last month - 2 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 - 81 downloads last month - 1 stars on GitLab.com - 1 maintainer
iprpy 0.11.7
Interatomic Potential Repository Python Property Calculations and Tools12 versions - Latest release: 14 days ago - 1 dependent repositories - 175 downloads last month - 20 stars on GitHub - 1 maintainer
Top 3.5% on pypi.org
12 versions - Latest release: almost 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: almost 4 years ago - 3 dependent packages - 13 dependent repositories - 1.27 thousand downloads last month - 31 stars on GitLab.com - 2 maintainers
fretraj 0.2.10
Predicting FRET with accessible-contact volumes34 versions - Latest release: 7 months ago - 1 dependent repositories - 739 downloads last month - 8 stars on GitHub - 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
flatgraphene 0.3.6
Generate mono and multilayer graphene geometries10 versions - Latest release: over 2 years ago - 1 dependent repositories - 52 downloads last month - 3 stars on GitHub - 1 maintainer
dynasor 1.1.1
Dynamical structure factors and correlation7 versions - Latest release: over 2 years ago - 1 dependent repositories - 200 downloads last month - 24 stars on GitLab.com - 2 maintainers
dsfinterp 0.1
Cubic Spline Interpolation of Dynamics Structure Factors1 version - Latest release: over 10 years ago - 2 dependent repositories - 5 downloads last month - 0 stars on GitHub - 1 maintainer
buildcage 0.0.5
Python script to build cage optimimized by OPLS-AA5 versions - Latest release: over 3 years ago - 21 downloads last month - 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: about 1 month ago - 104 downloads last month - 14 stars on GitHub - 1 maintainer
Top 4.8% on pypi.org
6 versions - Latest release: 9 months ago - 4 dependent packages - 9 dependent repositories - 3.64 thousand downloads last month - 76 stars on GitHub - 1 maintainer
pymatgen-analysis-diffusion 2023.8.15
Add-on to pymatgen for diffusion analysis.6 versions - Latest release: 9 months ago - 4 dependent packages - 9 dependent repositories - 3.64 thousand downloads last month - 76 stars on GitHub - 1 maintainer
maicos 0.7.2
Analyse molecular dynamics simulations of interfacial and confined systems.12 versions - Latest release: over 1 year ago - 1 dependent repositories - 207 downloads last month - 17 stars on GitLab.com - 3 maintainers
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 - 17 downloads last month - 13 stars on GitHub - 1 maintainer
synd 0.1.4
Synthetic dynamics for trajectory generation5 versions - Latest release: over 1 year ago - 1 dependent repositories - 34 downloads last month - 3 stars on GitHub - 1 maintainer
vizmdend 1.1.0
AMBER mdend file inspector1 version - Latest release: over 10 years ago - 2 dependent repositories - 4 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
rigidbodyfit 1.2.1
Align biomolecular structures with densities11 versions - Latest release: over 1 year ago - 1 dependent repositories - 64 downloads last month - 0 stars on GitLab.com - 1 maintainer
easysrv 0.0.3
Easy to use State Reversible Vampnet with fit, transform and fittransform methods3 versions - Latest release: almost 2 years ago - 1 dependent repositories - 29 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 - 45 downloads last month - 8 stars on GitHub - 1 maintainer
gmxbatch 0.0.2.dev0
Python tools for writing GROMACS batch scripts1 version - Latest release: about 4 years ago - 1 dependent repositories - 20 downloads last month - 2 stars on GitLab.com - 1 maintainer
Top 9.9% on pypi.org
21 versions - Latest release: 26 days ago - 2 dependent packages - 3 dependent repositories - 295 downloads last month - 9 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: 26 days ago - 2 dependent packages - 3 dependent repositories - 295 downloads last month - 9 stars on GitHub - 1 maintainer
partycls 2.0.2
Unsupervised learning of the structure of particulate systems5 versions - Latest release: 6 months ago - 1 dependent repositories - 17 downloads last month - 11 stars on GitHub - 1 maintainer
mechanica 0.0.30.dev4
Interactive physics simulation engine38 versions - Latest release: about 3 years ago - 1 dependent repositories - 318 downloads last month - 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 - 21 downloads last month - 3 stars on GitHub - 1 maintainer
Related Keywords
simulation
15
python
14
molecular-dynamics
13
analysis
7
atomistic
6
GROMACS
5
molecular-dynamics-simulation
4
simulations
4
atomic
4
lammps
4
gromacs
4
molecular simulations
3
data-analysis
3
physics
3
chemistry
3
computational-chemistry
3
science
3
atom
3
MDAnalysis
3
computational chemistry
3
AMBER
2
neutron-scattering
2
mdend
2
MD
2
energy
2
forcefield
2
dimensionality reduction
2
wrapper
2
qt-gui
2
biosimulation
2
conserved water
2
interatomic potential
2
dynamics
2
rdkit
2
chemical reactions
2
PDB
2
bioinformatics
2
single-molecule
2
FRET
2
thermal conductivity
2
phonons
2
Amber
2
correlation
2
mdanalysis
2
SPONGE
2
biochemistry
2
protein
2
LAMMPS
2
machine learning
2
EAM
1
thermal transport
1
machine-learning
1
angular
1
radial
1
molecular-dynamics-trajectories
1
structure prediction
1
descriptor
1
fluorescence labeling
1
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1
clustering
1
AMBERDYES
1
dye
1
unsupervised
1
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fret
1
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1
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1
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1
graphene
1
embedded atom model
1
OpenKIM
1
qmmm
1
computational-materials-science
1
molssi
1
molssi-seamm
1
qm-mm
1
cython
1
mpi
1
high-throughput
1
molecular-simulation
1
Atomistic simulations
1
anharmonicity
1
atomic scale simulation
1
condensed matter physics
1
molecular-modeling
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force constants
1
sub-cellular element
1
center model
1
statistical learning
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diffusion coefficient
1
pair potentials
1
inelastic scattering
1
liquids
1
neutron diffraction
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phonon dispersion
1
solids
1
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1
structure factor
1
tensorflow
1
markov
1