Psivant / stormmLinks
STORMM: Structure and TOpology Replica Molecular Mechanics
☆83Updated 4 months ago
Alternatives and similar repositories for stormm
Users that are interested in stormm are comparing it to the libraries listed below
Sorting:
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆138Updated 3 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆152Updated 2 weeks ago
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- An interoperable Python framework for biomolecular simulation.☆145Updated this week
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated 2 weeks ago
- Sire Molecular Simulations Framework☆63Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆92Updated 6 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Updated 2 weeks ago
- Force Fields☆68Updated last year
- An application for configuring and running simulations with OpenMM☆76Updated 3 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Updated 2 weeks ago
- ☆77Updated last month
- ☆81Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆143Updated this week
- Package for consistent reporting of relative free energy results☆41Updated last week
- The official repository of Uni-pKa☆92Updated 10 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆33Updated this week
- Repository for the 2024 OpenFE industry benchmark efforts☆30Updated 4 months ago
- ☆44Updated last year
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- ☆65Updated 6 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆97Updated 2 years ago
- ☆44Updated 3 years ago