andrrizzi / tfepLinks
A library to perform targeted free energy perturbation with normalizing flows.
☆10Updated 3 months ago
Alternatives and similar repositories for tfep
Users that are interested in tfep are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆15Updated last month
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 4 years ago
- Endstate corrections from MM to QML potential☆14Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Standalone charge assignment from Espaloma framework.☆45Updated 2 months ago
- ☆39Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 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…☆32Updated 6 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 3 months ago
- ☆30Updated 2 weeks ago
- Robust Equilibration Detection☆26Updated 3 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 2 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆18Updated 11 months ago
- ☆13Updated 4 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated this week
- ☆22Updated 5 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Package for consistent reporting of relative free energy results☆40Updated 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
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- ☆25Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 2 weeks ago
- ☆31Updated 2 years ago