Gallicchio-Lab / AToM-OpenMMLinks
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
☆146Updated last month
Alternatives and similar repositories for AToM-OpenMM
Users that are interested in AToM-OpenMM are comparing it to the libraries listed below
Sorting:
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆73Updated 2 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆166Updated 5 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- ☆61Updated last month
- Describe and apply transformation on molecular structures and topologies☆130Updated last month
- An interoperable Python framework for biomolecular simulation.☆141Updated 3 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- Force fields produced by the Open Force Field Initiative☆174Updated this week
- Benchmark set for relative free energy calculations.☆118Updated last year
- The Chemical Data Processing Toolkit☆107Updated this week
- The public versio☆77Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- An application for configuring and running simulations with OpenMM☆76Updated 2 months ago
- binding free energy estimator 2☆136Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆109Updated 3 weeks ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆75Updated last year
- Martini 3 small molecule database☆68Updated 3 months ago
- the simple alchemistry library☆232Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆218Updated last month
- STORMM: Structure and TOpology Replica Molecular Mechanics☆82Updated 4 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Updated 2 months ago
- ☆65Updated 5 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆97Updated last month
- The official repository of Uni-pKa☆91Updated 9 months ago
- High level API for using machine learning models in OpenMM simulations☆139Updated last week
- Density based object completion over PBC.☆30Updated last year