mosdef-hub / nanoparticle_optimization
NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching
☆10Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for nanoparticle_optimization
- ☆24Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- An interactive structure viewer alongside its simulated diffraction pattern☆16Updated last month
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆25Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆15Updated 3 months ago
- An automated framework for generating optimized partial charges for molecules☆32Updated this week
- Running a molecular simulation with the polarizable force field in LAMMPS☆15Updated last year
- Polarisable force field for ionic liquids☆10Updated last week
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆13Updated 3 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago
- ☆26Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆15Updated this week
- High-throughput molecular simulation toolkit☆12Updated 3 weeks ago
- Moment Invariants Local Atomic Descriptor☆30Updated 3 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆15Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆29Updated last year
- ☆19Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆12Updated this week
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Updated 3 years ago