OpenFreeEnergy / ExampleNotebooksLinks
Notebooks demonstrating how to do simple tasks related to free energy calculations.
☆50Updated last week
Alternatives and similar repositories for ExampleNotebooks
Users that are interested in ExampleNotebooks are comparing it to the libraries listed below
Sorting:
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated 2 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last week
- ☆30Updated last year
- ☆31Updated last year
- ☆30Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆32Updated last month
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last week
- ☆39Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆30Updated 2 months ago
- ☆44Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- Sire Molecular Simulations Framework☆59Updated this week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆53Updated 3 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 weeks ago
- A collections of scripts for working molecular dynamics simulations☆44Updated last month
- 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
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- A tutorials suite for BioSimSpace.☆26Updated 4 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- The OpenMM Cookbook and Tutorials☆47Updated 3 weeks ago