RagnarB83 / QMprogram-toolsLinks
Various scripts for quantum chemistry (mainly ORCA)
☆14Updated 6 months ago
Alternatives and similar repositories for QMprogram-tools
Users that are interested in QMprogram-tools are comparing it to the libraries listed below
Sorting:
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 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
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆24Updated 7 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆23Updated 8 months ago
- ☆17Updated 10 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago
- ☆28Updated 3 years ago
- Automated calculation of cavity in molecular cages☆21Updated 5 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated 2 weeks ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- A Python library for constructing polymer topologies and coordinates☆12Updated last month
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- An automated framework for generating optimized partial charges for molecules☆38Updated this week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month