ADicksonLab / wepyLinks
Weighted Ensemble simulation framework in Python
☆58Updated last week
Alternatives and similar repositories for wepy
Users that are interested in wepy are comparing it to the libraries listed below
Sorting:
- An application for configuring and running simulations with OpenMM☆75Updated last month
- OpenMM plugin to interface with PLUMED☆71Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- A comprehensive toolkit for predicting free energies☆58Updated 11 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated last month
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 2 weeks ago
- A tool for setting up free energy simulations.☆36Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Analysis of non-covalent interactions in MD trajectories☆65Updated 11 months ago
- ☆65Updated 4 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 3 weeks ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- pKa estimates for proteins using an ensemble approach☆29Updated 5 months ago
- psi4+RDKit☆104Updated 6 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 4 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated 2 weeks ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 3 months ago
- ☆44Updated 3 years ago
- ☆58Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago