python simulation interface for molecular modeling
☆106Jun 26, 2022Updated 3 years ago
Alternatives and similar repositories for pysimm
Users that are interested in pysimm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆29Jan 21, 2026Updated 3 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Jul 5, 2024Updated last year
- Generate PEG topology for GROMACS and LAMMPS☆25Aug 19, 2024Updated last year
- ☆60Apr 7, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python interface for Enhanced Monte Carlo (EMC)☆22Updated this week
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated 3 months ago
- a python package for the interfacial analysis of molecular simulations☆94Apr 24, 2026Updated last week
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Sep 27, 2022Updated 3 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆188Apr 14, 2026Updated 2 weeks ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 4 years ago
- Physical validation of molecular simulations☆64Apr 6, 2026Updated 3 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆66Nov 26, 2025Updated 5 months ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆114Oct 13, 2022Updated 3 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆14Jul 12, 2024Updated last year
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆258Feb 2, 2026Updated 2 months ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆312Nov 17, 2025Updated 5 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆92Updated this week
- A hierarchical, component based molecule builder☆214Updated this week
- Sample molecular simulation workflows using a MoSDeF and community tools☆17Jul 19, 2022Updated 3 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆14Sep 24, 2022Updated 3 years ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- 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.
- Tool to build force field input files for molecular simulation☆197Apr 1, 2026Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Apr 16, 2026Updated 2 weeks ago
- ☆35Jul 18, 2025Updated 9 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆141Updated this week
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Apr 22, 2026Updated last week
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Updated this week
- ☆12Nov 8, 2025Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Code used to reproduce the hierarchical cluster analysis figures in the article.☆14Aug 21, 2024Updated last year
- Molecular simulation toolkit☆20Sep 17, 2025Updated 7 months ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆18Nov 21, 2019Updated 6 years ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,572Updated this week
- ☆19Jul 14, 2022Updated 3 years ago
- Gromacs to Lammps simulation converter☆92Dec 9, 2023Updated 2 years ago
- Powerful, efficient particle trajectory analysis in scientific Python.☆319Apr 21, 2026Updated last week