grimme-lab Goto Github PK
Name: Grimme lab
Type: Organization
Bio: Quantum chemistry software - Made in Bonn.
Twitter: GrimmeLab
Location: University of Bonn
Name: Grimme lab
Type: Organization
Bio: Quantum chemistry software - Made in Bonn.
Twitter: GrimmeLab
Location: University of Bonn
Common data for organization
For the parameterization of the EEQ model, we created a set of actinide structures called AcQM using the Architector. In total, the set contains 1283 actinide complexes.
Using AIMNET2 on local infrastructure
Container version of avogadro1 for distros not supporting avogadro1 anymore
This project contains the resources used for teaching the Bachelor of Science course "Computational Chemistry" (Elective Module BCh 6.1.6) at the university of Bonn.
Geometries of the ACONFL benchmark set
A benchmark set for large (up to 266 atoms) supramolecular complexes with heavy main group elements
A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms) | Please read the README.md carefully
Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248
Interface declarations for basic linear algebra subprograms
commandline define
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
A conda-smithy repository for censo.
Extended conductor-like polarizable continuum solvation model
Scripts to automate CREST and CENSO for calculating various properties
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
A conda-smithy repository for crest.
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Dynamic Radii Adjustment for COntinuum Solvation
Efficient And Fully Differentiable Extended Tight-Binding
Data for the "dxtb" Framework.
energetic sorting of conformer rotamer ensembles
Parameter files for the GBSA implicit solvation model
Geometrical Counter-Poise Correction
A conda-smithy repository for gcp-correction.
This repository is dedicated to the publication "Fast and Robust Modeling of Lanthanide- and Actinide-Containing Complexes, Biomolecules, and Molecular Crystals with the extended GFN-FF model".
Brew formulas for xtb and related quantum chemistry programs
Interface declarations for linear algebra package
A declarative, efficient, and flexible JavaScript library for building user interfaces.
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We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
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Data-Driven Documents codes.
China tencent open source team.