Erastova-group / ClayCodeLinks
automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS
☆15Updated 8 months ago
Alternatives and similar repositories for ClayCode
Users that are interested in ClayCode are comparing it to the libraries listed below
Sorting:
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- Coarse grain to atomistic molecular coordinate and topology converter☆16Updated 6 months ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆16Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated this week
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Updated last week
- Automated calculation of cavity in molecular cages☆22Updated 6 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 5 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆24Updated 7 months ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Updated this week
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- ☆28Updated 3 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆13Updated last month
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Updated 3 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 2 months ago
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Create atomistic structures with ASE, rdkit and packmol☆15Updated this week
- 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
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 11 months ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆23Updated last year
- A Python library for constructing polymer topologies and coordinates☆16Updated 2 weeks ago
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- A simple Lennard-Jones molecular dynamics software☆28Updated last year
- ☆45Updated 5 years ago
- ☆16Updated 3 years ago