ADicksonLab / wepyLinks
Weighted Ensemble simulation framework in Python
☆56Updated last month
Alternatives and similar repositories for wepy
Users that are interested in wepy are comparing it to the libraries listed below
Sorting:
- Analysis of non-covalent interactions in MD trajectories☆58Updated 6 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆62Updated 4 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆35Updated last week
- An application for configuring and running simulations with OpenMM☆71Updated last month
- Q6 Repository -- EVB, FEP and LIE simulator.☆33Updated last year
- Modeling with limited data☆59Updated last week
- pKa estimates for proteins using an ensemble approach☆28Updated last week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆71Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- ☆54Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆127Updated last week
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 8 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated last year
- Benchmark set for relative free energy calculations.☆110Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Trusted force field files for gromacs☆53Updated 8 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- Alchemical mutation scoring map☆38Updated 3 years ago
- ☆50Updated last month
- ☆44Updated 3 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week