ADicksonLab / wepyLinks
Weighted Ensemble simulation framework in Python
☆58Updated last month
Alternatives and similar repositories for wepy
Users that are interested in wepy are comparing it to the libraries listed below
Sorting:
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- An application for configuring and running simulations with OpenMM☆74Updated 2 weeks ago
- pKa estimates for proteins using an ensemble approach☆29Updated 3 months ago
- Modeling with limited data☆59Updated 3 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆56Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated this week
- A comprehensive toolkit for predicting free energies☆56Updated 9 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last week
- ☆65Updated 2 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- psi4+RDKit☆102Updated 4 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆65Updated 4 years ago
- Trusted force field files for gromacs☆60Updated 11 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last week
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- ☆44Updated 3 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- 📐 Symmetry-corrected RMSD in Python☆105Updated last month
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated this week
- A tool for setting up free energy simulations.☆36Updated 2 years ago
- Accurate prediction of protein pKa with representation learning☆43Updated 7 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆79Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- Alchemical mutation scoring map☆39Updated 3 years ago