grimme-lab / crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
☆30Updated last week
Alternatives and similar repositories for crest:
Users that are interested in crest are comparing it to the libraries listed below
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- ☆21Updated 4 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆35Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- Partial Charge assignment for Molecular Dynamics☆17Updated 5 months ago
- ☆26Updated last year
- A lightweight script to make vector images of molecules☆11Updated 7 months ago
- Quick and dirty protonation☆16Updated 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
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- ☆26Updated this week
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆13Updated 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
- ☆16Updated 3 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆19Updated 8 months ago
- ☆48Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- ☆12Updated last month
- Package for consistent reporting of relative free energy results☆37Updated last month
- Package for reading, analysis and visualization of metadynamics HILLS☆33Updated last year
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆17Updated last month
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago