mosdef-hub / nanoparticle_optimization
NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching
☆10Updated 3 years ago
Alternatives and similar repositories for nanoparticle_optimization:
Users that are interested in nanoparticle_optimization are comparing it to the libraries listed below
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆15Updated 3 weeks ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 weeks ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆18Updated last month
- ☆22Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- ☆26Updated 2 months ago
- ☆10Updated 4 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated 11 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 3 weeks ago
- Polarisable force field for ionic liquids☆15Updated 4 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆27Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- A software for automating materials science computations☆30Updated this week
- ☆27Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆19Updated 2 weeks ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆10Updated last month
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 4 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆15Updated 10 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- ☆16Updated 7 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Moment Invariants Local Atomic Descriptor☆31Updated 7 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆13Updated 3 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago