cbc-univie / transformatoLinks
Set up relative free energy calculations using a common scaffold
☆24Updated 3 months ago
Alternatives and similar repositories for transformato
Users that are interested in transformato are comparing it to the libraries listed below
Sorting:
- ☆30Updated last week
- 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 6 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 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
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆44Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- ☆39Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- ☆65Updated 4 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- Package for consistent reporting of relative free energy results☆40Updated 3 weeks ago
- Advanced toolkit for binding free energy calculations☆33Updated 3 months ago
- Standalone charge assignment from Espaloma framework.☆44Updated last month
- Bayesian Multistate Bennett Acceptance Ratio Method☆15Updated last month
- OpenMM plugin to interface with PLUMED☆71Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 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.☆57Updated 8 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆38Updated 2 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated 2 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- ☆16Updated 8 years ago
- ☆17Updated last month
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Updated 4 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago