A comprehensive tool for analyzing liquid solvation structure.
☆54Nov 26, 2025Updated 8 months ago
Alternatives and similar repositories for solvation-analysis
Users that are interested in solvation-analysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MDAnalysis tool to calculate membrane curvature.☆35Updated this week
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 4 months ago
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆17Aug 12, 2022Updated 3 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 3, 2026Updated last week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- MDAnalysis wrapper around Packmol☆37May 1, 2023Updated 3 years ago
- ☆10Dec 27, 2019Updated 6 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Standalone charge assignment from Espaloma framework.☆48Oct 10, 2025Updated 10 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 5 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆11Jun 16, 2022Updated 4 years ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆33Jul 11, 2023Updated 3 years ago
- MDAnalysis home page mdanalysis.org as GitHub pages.☆14Updated this week
- Parallel algorithms for MDAnalysis☆31Aug 2, 2024Updated 2 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Aug 3, 2026Updated last week
- TS2CG: Conversion of triangulated surfaces to (coarse grain) membrane models for molecular simulation☆31Apr 17, 2025Updated last year
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Jul 13, 2026Updated 3 weeks ago
- ☆23Dec 10, 2024Updated last year
- An extension to the MDAnalysis library providing support for dealing with structural ensembles. There is currently support for calculatin…☆16Jul 20, 2018Updated 8 years ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Jan 24, 2017Updated 9 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Jul 13, 2026Updated 3 weeks ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆84Sep 5, 2024Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆407Updated this week
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 9 months ago
- Robust Equilibration Detection☆29Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- The MDAnalysis Toolkits Registry☆19Updated this week
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Examples for the freud library.☆15Updated this week
- Main code repository for FATSLiM☆23Feb 13, 2022Updated 4 years ago
- Weighted Ensemble simulation framework in Python☆61Jun 1, 2026Updated 2 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆106Updated this week
- updated constant potential plugin for LAMMPS☆39Jan 29, 2023Updated 3 years ago