delemottelab / demystifying
☆19Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for demystifying
- 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…☆51Updated 6 months ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- A comprehensive toolkit for predicting free energies☆49Updated last week
- Alchemical tools for OpenMM☆9Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆38Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- ☆32Updated 2 months ago
- Collection of interaction and molecule parameters for the Martini3 force-field☆11Updated last year
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆30Updated 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
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆25Updated last month
- ☆41Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 4 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆22Updated 3 years ago
- ☆13Updated 5 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- ☆64Updated 10 months ago
- ☆19Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- ☆9Updated last year