andrrizzi / tfep-revisited-2021Links
Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped reference potentials".
☆13Updated 3 years ago
Alternatives and similar repositories for tfep-revisited-2021
Users that are interested in tfep-revisited-2021 are comparing it to the libraries listed below
Sorting:
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 11 months ago
- OpenMM plugin to interface with XTB☆16Updated 3 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- ☆28Updated 2 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated last month
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 9 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆26Updated 6 months ago
- ☆43Updated 3 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated 3 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆28Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆22Updated 2 weeks ago
- A library to perform targeted free energy perturbation with normalizing flows.☆10Updated 2 weeks ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- A python package for performing GROMACS simulation ensembles☆13Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated this week
- ☆13Updated 6 years ago