insilichem / garleekLinks
QM/MM interfacing in Python
☆10Updated 6 years ago
Alternatives and similar repositories for garleek
Users that are interested in garleek are comparing it to the libraries listed below
Sorting:
- ☆14Updated 11 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆13Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- The App Store for VMD extensions.☆12Updated 2 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15Updated 2 months ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 10 months ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 4 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 7 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 2 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- Convenience functions for VMD-TCL scripting☆14Updated 3 weeks ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆22Updated 5 months ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Updated 11 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- An interface program between Gaussian and CFour.☆13Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Updated 4 months ago
- Quick Reaction Coordinate using Python☆39Updated last year