martimunicoy / peleffy
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
☆12Updated last month
Alternatives and similar repositories for peleffy:
Users that are interested in peleffy are comparing it to the libraries listed below
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago
- ☆9Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Set up relative free energy calculations using a common scaffold☆22Updated 2 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆27Updated last month
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆9Updated 2 years ago
- ☆26Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last month
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆27Updated 11 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- Python code for generating Boresch restraints from MD simulations☆20Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆17Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated last week
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- ☆28Updated this week
- ☆35Updated 8 months ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆13Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated last month
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- ☆25Updated last year
- ☆43Updated 3 years ago
- ☆21Updated 2 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆33Updated last month
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆32Updated last year