SimonBoothroyd / smee
Differentiably evaluate energies using SMIRNOFF force fields
☆16Updated 3 months ago
Alternatives and similar repositories for smee:
Users that are interested in smee are comparing it to the libraries listed below
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 3 months ago
- Package for consistent reporting of relative free energy results☆37Updated 2 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- OpenFF NAGL☆16Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆23Updated 3 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆26Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 7 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- An automated framework for generating optimized partial charges for molecules☆33Updated last week
- Repository for Chemical Perception Sampling Tools☆19Updated 7 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- ☆9Updated 2 years ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆18Updated 3 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆16Updated this week
- Partial Charge assignment for Molecular Dynamics☆17Updated 2 weeks ago
- Quick and dirty protonation☆16Updated 2 years ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- Endstate corrections from MM to QML potential☆12Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆41Updated last week
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- ☆11Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆26Updated 2 months ago
- ☆33Updated 6 months ago