RagnarB83 / QMprogram-toolsLinks
Various scripts for quantum chemistry (mainly ORCA)
☆14Updated last year
Alternatives and similar repositories for QMprogram-tools
Users that are interested in QMprogram-tools are comparing it to the libraries listed below
Sorting:
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- ☆19Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 11 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- ☆27Updated 7 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Adaptive string method implementation in AmberTools23 and Amber22☆14Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 6 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆30Updated last year
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated 3 weeks ago
- Gromacs Implementation of OPLS-AAM Force field☆15Updated 7 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Python program for modelling and simulating polymers.☆39Updated last month
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated 2 years ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- Automated calculation of cavity in molecular cages☆23Updated 2 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- ☆13Updated 2 years ago