OpenFreeEnergy / IndustryBenchmarks2024Links
Repository for the 2024 OpenFE industry benchmark efforts
☆25Updated 3 weeks ago
Alternatives and similar repositories for IndustryBenchmarks2024
Users that are interested in IndustryBenchmarks2024 are comparing it to the libraries listed below
Sorting:
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated 2 weeks 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
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 3 weeks ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 weeks ago
- ☆39Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆32Updated 3 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆111Updated last week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆56Updated 7 months ago
- Standalone charge assignment from Espaloma framework.☆43Updated 2 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- ☆32Updated last year
- Force Fields☆66Updated 9 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- ☆65Updated 3 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- ☆30Updated 2 months ago
- ☆44Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆40Updated 2 months ago
- The public versio☆67Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆69Updated 8 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆15Updated 3 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- Density based object completion over PBC.☆30Updated 10 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week