andrrizzi / tfepLinks
A library to perform targeted free energy perturbation with normalizing flows.
☆10Updated 2 weeks ago
Alternatives and similar repositories for tfep
Users that are interested in tfep are comparing it to the libraries listed below
Sorting:
- ☆43Updated 3 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated 3 weeks ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- Endstate corrections from MM to QML potential☆12Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆26Updated 6 months ago
- ☆28Updated 3 weeks ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 5 months ago
- ☆35Updated 9 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 10 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- ☆12Updated 4 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- 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 2 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- OpenFF NAGL☆16Updated 2 weeks ago
- Robust Equilibration Detection☆22Updated last month
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 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
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- A python package for performing GROMACS simulation ensembles☆13Updated last month
- ☆29Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated last month
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 3 weeks ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆28Updated last year
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆18Updated last month
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- ☆25Updated last year