☆83Dec 18, 2024Updated last year
Alternatives and similar repositories for ligpargen
Users that are interested in ligpargen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Command files needed to install LigParGen locally☆17Nov 28, 2017Updated 8 years ago
- LigParGen package version☆14Aug 20, 2026Updated 2 weeks ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 8 years ago
- ☆10May 17, 2021Updated 5 years ago
- ☆15Nov 7, 2022Updated 3 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.
- Conversion tool for molecular simulations☆230Jan 22, 2026Updated 7 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆411Aug 18, 2026Updated 2 weeks ago
- Gromacs to Lammps simulation converter☆95Dec 9, 2023Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆51Jul 5, 2024Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆28Aug 7, 2026Updated 3 weeks ago
- Tool to build force field input files for molecular simulation☆207Apr 1, 2026Updated 5 months ago
- Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of t…☆14Jul 3, 2023Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆42Aug 19, 2026Updated 2 weeks ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆33Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Parameter/topology editor and molecular simulator☆454Jul 1, 2026Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆81May 28, 2026Updated 3 months ago
- ☆11Aug 30, 2020Updated 6 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆277Aug 7, 2026Updated 3 weeks ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated 2 years ago
- ☆12Apr 16, 2021Updated 5 years ago
- ☆116Oct 13, 2022Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Force fields produced by the Open Force Field Initiative☆190Jul 6, 2026Updated last month
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆197Aug 17, 2026Updated 2 weeks ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Feb 5, 2024Updated 2 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Sep 27, 2022Updated 3 years ago
- Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…☆18Sep 10, 2017Updated 8 years ago
- SMARTS: 'regular expressions' for chemical structures☆24Jun 21, 2018Updated 8 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆38Jun 18, 2025Updated last year
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆170May 24, 2023Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years 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.
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Aug 10, 2026Updated 3 weeks ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆25Oct 12, 2022Updated 3 years ago
- Molecular simulation toolkit☆20Jun 6, 2026Updated 2 months ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆16Jun 24, 2021Updated 5 years ago
- A hierarchical, component based molecule builder☆222Updated this week
- ☆29Feb 25, 2022Updated 4 years ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Updated this week