SimonBoothroyd / absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
☆21Updated last month
Alternatives and similar repositories for absolv:
Users that are interested in absolv are comparing it to the libraries listed below
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆24Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated last month
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated 2 weeks ago
- A tutorials suite for BioSimSpace.☆20Updated last month
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆16Updated this week
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Package for consistent reporting of relative free energy results☆37Updated last week
- OpenFF NAGL☆14Updated this week
- Endstate corrections from MM to QML potential☆11Updated 10 months ago
- ☆26Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 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…☆30Updated 11 months ago
- An automated framework for generating optimized partial charges for molecules☆32Updated last week
- ☆29Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago
- ☆33Updated 4 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆12Updated 5 years ago
- Repository for MD methods and analysis from submitted or published work☆18Updated last year
- Rigid Body Dynamics with OpenMM☆11Updated 6 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆25Updated last week