martimunicoy / peleffyLinks
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
☆12Updated 7 months ago
Alternatives and similar repositories for peleffy
Users that are interested in peleffy are comparing it to the libraries listed below
Sorting:
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- ☆32Updated last year
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆43Updated 3 weeks ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- ☆30Updated 2 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 4 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆10Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆41Updated last week
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆44Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated 3 weeks ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 weeks ago
- ☆39Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated 2 years ago
- Accurate prediction of protein pKa with representation learning☆44Updated 8 months ago
- ☆25Updated last year
- ☆28Updated last year
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated 3 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago