choderalab / espaloma-chargeLinks
Standalone charge assignment from Espaloma framework.
☆43Updated last month
Alternatives and similar repositories for espaloma-charge
Users that are interested in espaloma-charge are comparing it to the libraries listed below
Sorting:
- ☆30Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 11 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Package for consistent reporting of relative free energy results☆40Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- ☆44Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- ☆31Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 4 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months 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 5 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆32Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- Robust Equilibration Detection☆26Updated 2 months ago
- ☆39Updated last year
- ☆32Updated last year
- OpenFF NAGL☆19Updated last month
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆55Updated this week
- Advanced toolkit for binding free energy calculations☆33Updated 2 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated last month
- Machine Learning model for molecular micro-pKa prediction☆44Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆55Updated 2 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆24Updated 2 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆20Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆79Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago