cbc-univie / transformato
Set up relative free energy calculations using a common scaffold
☆22Updated 2 weeks ago
Alternatives and similar repositories for transformato:
Users that are interested in transformato are comparing it to the libraries listed below
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years 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 month
- ☆27Updated this week
- Python code for generating Boresch restraints from MD simulations☆20Updated 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
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A tutorials suite for BioSimSpace.☆25Updated last week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- 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
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆32Updated last year
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- ☆28Updated this week
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- ☆25Updated last year
- Density based object completion over PBC.☆29Updated 4 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- ☆26Updated last year
- ☆43Updated 3 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 3 years ago
- ☆35Updated 8 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 9 months ago
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- A tool for setting up free energy simulations.☆36Updated 2 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated 8 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆61Updated 4 months ago
- ☆15Updated 8 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated 4 months ago
- ☆27Updated 11 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago