pypi.org "gromacs" keyword
Top 9.4% on pypi.org
11 versions - Latest release: about 1 year ago - 1 dependent package - 1 dependent repositories - 659 downloads last month - 13 stars on GitHub - 3 maintainers
pytng 0.3.4
Minimal Cython wrapper of the TNG trajectory library11 versions - Latest release: about 1 year ago - 1 dependent package - 1 dependent repositories - 659 downloads last month - 13 stars on GitHub - 3 maintainers
swarm-cg 1.2.5
Tools for automatic parametrization of bonded terms in coarse-grained molecular models, with resp...24 versions - Latest release: over 5 years ago - 1 dependent repositories - 83 downloads last month - 49 stars on GitHub - 1 maintainer
pytim 1.0.9
Python Tool for Interfacial Molecules Analysis28 versions - Latest release: 4 months ago - 1 dependent repositories - 146 downloads last month - 98 stars on GitHub - 1 maintainer
vilas 0.1.4
Auto tools for Steered Molecule Simulation in Gromacs4 versions - Latest release: about 10 years ago - 2 dependent repositories - 5 downloads last month - 5 stars on GitHub - 1 maintainer
pytrr 0.5.0
A package for reading GROMACS .trr files5 versions - Latest release: over 4 years ago - 1 dependent repositories - 70 downloads last month - 9 stars on GitHub - 1 maintainer
dnamd 2.1.3
To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories16 versions - Latest release: over 1 year ago - 1 dependent repositories - 43 downloads last month - 32 stars on GitHub - 1 maintainer
pycgtool 2.0.0
Generate coarse-grained molecular dynamics models from atomistic trajectories.7 versions - Latest release: over 4 years ago - 1 dependent repositories - 55 downloads last month - 69 stars on GitHub - 1 maintainer
cg2at-lite 0.5.0
A lite version of CG2AT for functionality with CCD2MD.15 versions - Latest release: 2 days ago - 255 downloads last month - 39 stars on GitHub - 2 maintainers
porems 0.3.0
Pore Generator for Molecular Simulations.10 versions - Latest release: about 2 years ago - 1 dependent repositories - 49 downloads last month - 8 stars on GitHub - 1 maintainer
nmrformd 0.1.1
Calculate dipolar NMR relaxation time from molecular dynamics trajectory file9 versions - Latest release: over 3 years ago - 1 dependent repositories - 49 downloads last month - 25 stars on GitHub - 1 maintainer
mdtime 1.0
mdtime checks the time of a tpr file or cpt file, or compare the two to see if cpt < tpr3 versions - Latest release: almost 13 years ago - 2 dependent repositories - 21 downloads last month - 1 maintainer
mdbenchmark 3.0.1
Quickly generate, start and analyze benchmarks for your molecular dynamics simulations.13 versions - Latest release: about 6 years ago - 1 dependent repositories - 38 downloads last month - 84 stars on GitHub - 3 maintainers
lindemann 0.10.0
lindemann is a python package to calculate the Lindemann index of a lammps trajectory as well as...10 versions - Latest release: over 2 years ago - 1 dependent repositories - 25 downloads last month - 24 stars on GitHub - 1 maintainer
gromorg 0.3.2
Simple Gromacs python wrapper4 versions - Latest release: 7 months ago - 1 dependent repositories - 41 downloads last month - 4 stars on GitHub - 1 maintainer
gmx_wrapper 0.2
A thin wrapper for Gromacs2 versions - Latest release: over 9 years ago - 36 downloads last month - 1 maintainer
gmx-clusterbyfeatures 0.1.30
Features Based Conformational Clustering of Molecular Dynamics trajectories.30 versions - Latest release: 3 months ago - 1 dependent repositories - 954 downloads last month - 11 stars on GitHub - 1 maintainer
gmxbatch 0.0.2.dev0
Python tools for writing GROMACS batch scripts1 version - Latest release: over 6 years ago - 1 dependent repositories - 21 downloads last month - 2 stars on gitlab.com - 1 maintainer
fretlabel 0.2.1
PyMOL plugin to interactively label nucleic acids with fluorophores in silico4 versions - Latest release: over 1 year ago - 1 dependent repositories - 57 downloads last month - 5 stars on GitHub - 1 maintainer
aiida-gromacs 2.3.1
A plugin for using GROMACS with AiiDA for molecular dymanics simulations.20 versions - Latest release: about 1 month ago - 1 dependent repositories - 427 downloads last month - 8 stars on GitHub - 3 maintainers
dimerizer 1.0.1
The dimerizer script for Dimer simulations in Gromacs1 version - Latest release: about 9 years ago - 1 dependent repositories - 21 downloads last month - 1 stars on GitHub - 1 maintainer
colvars 0.1
Collective variables module for molecular simulation and analysis programs1 version - Latest release: about 3 years ago - 1 dependent repositories - 243 stars on GitHub - 1 maintainer
openff-interchange 0.5.1
A project (and object) for storing, manipulating, and converting molecular mechanics data.1 version - Latest release: 8 months ago - 387 downloads last month - 97 stars on GitHub - 1 maintainer
Top 9.8% on pypi.org
21 versions - Latest release: over 1 year ago - 1 dependent repositories - 2.15 thousand downloads last month - 193 stars on GitHub - 1 maintainer
gromacswrapper 0.9.2
A Python wrapper around the GROMACS tools.21 versions - Latest release: over 1 year ago - 1 dependent repositories - 2.15 thousand downloads last month - 193 stars on GitHub - 1 maintainer
novomcp-lite 0.1.1
The open-source cheminformatics tool subset of NovoMCP — RDKit properties/profiling + public-API ...2 versions - Latest release: 3 months ago - 45 downloads last month - 5 stars on GitHub - 1 maintainer
gmxplot 0.2.0
GROMACS XVG visualization and statistics with family/kind semantics, physical time axes, windows,...2 versions - Latest release: 18 days ago - 19 downloads last month - 0 stars on GitHub - 1 maintainer
polyzymd 1.2.1
Molecular dynamics simulation toolkit for enzyme-polymer systems9 versions - Latest release: 7 months ago - 19 downloads last month - 9 stars on GitHub - 1 maintainer
gromacs-mcp 0.2.0
Model Context Protocol server that drives a local GROMACS installation — build, solvate, ionize, ...1 version - Latest release: 4 months ago - 29 downloads last month - 3 stars on GitHub - 1 maintainer
vmd-hydrate-mcp 0.2.0
An MCP server that drives VMD for GROMACS/LAMMPS trajectory analysis, scripted rendering, and cla...2 versions - Latest release: 4 months ago - 164 downloads last month - 1 stars on GitHub - 1 maintainer
novomcp 0.0.1
NovoMCP — the open computational chemistry engine. Placeholder release; see the repository for th...1 version - Latest release: 4 months ago - 1 maintainer
lmp2gro 1.0.8
A tool to convert LAMMPS data files to GROMACS topologies8 versions - Latest release: 3 months ago - 32 downloads last month - 5 stars on GitHub - 1 maintainer
mdtransport 1.1.0
A modular, open-source Python tool for computing transport properties from GROMACS and LAMMPS sim...3 versions - Latest release: 4 months ago - 59 downloads last month - 13 stars on GitHub - 1 maintainer
biochar 0.7.0
Generate biochar molecular structures for GROMACS MD simulations9 versions - Latest release: 3 months ago - 97 downloads last month - 1 stars on GitHub - 1 maintainer
bfflearn 0.5.1
Bayesian workflows for fixed-charge molecular force fields11 versions - Latest release: 23 days ago - 190 downloads last month - 6 stars on GitHub - 1 maintainer
Top 8.8% on pypi.org
28 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 2.47 thousand downloads last month - 326 stars on GitHub - 1 maintainer
gmx-mmpbsa 1.7.0 💰
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calc...28 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 2.47 thousand downloads last month - 326 stars on GitHub - 1 maintainer
bankai-md 1.2.2
BANKAI: Bond-vector ANalysis of Kinetic Amino acid Initiator - GPU-accelerated sub-picosecond cau...8 versions - Latest release: 6 months ago - 31 downloads last month - 1 stars on GitHub - 1 maintainer
conformatlas 1.0.2
ConformAtlas: mapping conformational landscapes from molecular simulations3 versions - Latest release: 26 days ago - 0 downloads last month - 0 stars on GitHub - 1 maintainer
mdpow 0.9.0
A library for computing solvation/water partitioning coefficients using molecular dynamics simula...5 versions - Latest release: about 2 years ago - 1 dependent repositories - 22 downloads last month - 29 stars on GitHub - 1 maintainer
Top 8.3% on pypi.org
15 versions - Latest release: 29 days ago - 2 dependent packages - 1 dependent repositories - 2.88 thousand downloads last month - 264 stars on GitHub - 2 maintainers
acpype 2026.10.8 💰
ACPYPE - AnteChamber PYthon Parser interfacE15 versions - Latest release: 29 days ago - 2 dependent packages - 1 dependent repositories - 2.88 thousand downloads last month - 264 stars on GitHub - 2 maintainers
Top 9.1% on pypi.org
3 versions - Latest release: 10 months ago - 38 downloads last month - 1 maintainer
gromacs-mdkit 1.0.4
A molecular dynamics preprocessing toolkit for GROMACS3 versions - Latest release: 10 months ago - 38 downloads last month - 1 maintainer
aimmd-lab 0.1.0
AI-guided path sampling for data generation and analysis of molecular systems characterized by ra...1 version - Latest release: 4 months ago - 20 downloads last month - 0 stars on GitHub - 1 maintainer
longbow 1.5.5
Biomolecular simulation remote job submission tool.21 versions - Latest release: 4 months ago - 1 dependent repositories - 855 downloads last month - 18 stars on GitHub - 1 maintainer
groverifier 1.1.0
GROMACS GPU Compatibility Checker1 version - Latest release: over 1 year ago - 12 downloads last month - 0 stars on GitHub - 1 maintainer
streamd 0.6.1
Streamd Python module to facilitate molecular dynamics12 versions - Latest release: about 2 months ago - 177 downloads last month - 109 stars on GitHub - 2 maintainers
fepcert 1.2.0
Automated Quality-Control, Phase Space Overlap, and Thermodynamic Cycle Closure Certification for...1 version - Latest release: about 1 month ago - 0 downloads last month - 0 stars on GitHub - 1 maintainer
asyncmd 0.5.1
asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations u...6 versions - Latest release: 4 months ago - 217 downloads last month - 20 stars on GitHub - 1 maintainer
jlhpy 0.3.0
Nanotribology of surfactants5 versions - Latest release: over 1 year ago - 11 downloads last month - 1 stars on GitHub - 1 maintainer
gromacs-trajectory-displayer 0.1.0
An open-source Streamlit platform for fast GROMACS trajectory parsing, statistical analysis, and ...1 version - Latest release: 3 months ago - 17 downloads last month - 1 stars on GitHub - 1 maintainer
fe-workflow 0.0.2
Free Energy workflow2 versions - Latest release: about 2 years ago - 23 downloads last month - 0 stars on GitHub - 1 maintainer
mmpbsa-analysis-software 1.0
MMPBSA Analysis Software using GROMACS and APBS1 version - Latest release: over 2 years ago - 20 downloads last month - 1 maintainer
cmd-viewer 0.2.0
Terminal-first molecular dynamics viewer for GROMACS trajectories.4 versions - Latest release: 4 months ago - 105 downloads last month - 31 stars on GitHub - 1 maintainer
edrvis 0.2.0
Visualise GROMACS edr files in the terminal.2 versions - Latest release: 6 months ago - 13 downloads last month - 0 stars on GitHub - 1 maintainer
kimmdy 8.3.1
Kinetic Monte Carlo Molecular Dynamics41 versions - Latest release: 10 months ago - 1 dependent package - 327 downloads last month - 26 stars on GitHub - 3 maintainers
gmxpy 0.0.5
Wrapping GROMACS by Python for me5 versions - Latest release: over 2 years ago - 36 downloads last month - 2 stars on GitHub - 1 maintainer
martini-templates 0.1.0
Create Martini force field templates for GROMACS1 version - Latest release: over 1 year ago - 16 downloads last month - 1 maintainer
cleanup-sims 0.0.1
Cleans up your messy Gromacs simulations1 version - Latest release: over 3 years ago - 33 downloads last month - 0 stars on GitHub - 1 maintainer
Related Keywords
molecular-dynamics
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14
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9
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5
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5
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5
mcp
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2
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2
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optimization
1
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bonded-terms
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docking
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Clustering
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Computational Biophysics
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