cmelab / flowerMDLinks
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
☆22Updated this week
Alternatives and similar repositories for flowerMD
Users that are interested in flowerMD are comparing it to the libraries listed below
Sorting:
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 2 weeks ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 3 weeks ago
- ☆28Updated 3 years ago
- ☆51Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Gromacs topology template generator☆15Updated 4 years ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆50Updated 3 months ago
- MDAnalysis wrapper around Packmol☆37Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 3 weeks ago
- A Python package to compute and analyze transport properties.☆16Updated 6 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- MLP training for molecular systems☆56Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- Flexible storage of chemical topology for molecular simulation☆68Updated this week
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated 3 weeks ago
- A fully featured ASE calculator for xTB☆24Updated last year
- ☆62Updated 7 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Updated 2 years ago
- machine learning interatomic potentials aiida plugin☆18Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated 2 weeks ago
- ☆30Updated 3 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- ☆18Updated 3 years ago