delemottelab / demystifyingLinks
☆19Updated 5 years ago
Alternatives and similar repositories for demystifying
Users that are interested in demystifying are comparing it to the libraries listed below
Sorting:
- 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
- Package for consistent reporting of relative free energy results☆39Updated last month
- A comprehensive toolkit for predicting free energies☆53Updated 6 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated 2 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆33Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆40Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 7 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 10 months ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- TUPÃ: Electric field analyses for molecular simulations☆21Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated 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
- Collection of interaction and molecule parameters for the Martini3 force-field☆16Updated 2 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- A collection of notebooks and scripts for the prediction of follow-up compounds in☆11Updated 7 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆28Updated last year
- Automated tools for submitting molecules to QCFractal☆27Updated last week
- Physical validation of molecular simulations☆56Updated last week