OpenFreeEnergy / IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
☆13Updated last week
Alternatives and similar repositories for IndustryBenchmarks2024:
Users that are interested in IndustryBenchmarks2024 are comparing it to the libraries listed below
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆15Updated last month
- Machine Learning model for molecular micro-pKa prediction☆38Updated 4 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆64Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated 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.☆46Updated 3 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated last year
- ☆26Updated last week
- ☆26Updated last year
- Set up relative free energy calculations using a common scaffold☆22Updated 5 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…☆31Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆26Updated last month
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- ☆43Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆19Updated 2 years ago
- ☆64Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- A tutorials suite for BioSimSpace.☆21Updated 2 months ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- Density based object completion over PBC.