Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.
☆24Jan 27, 2020Updated 6 years ago
Alternatives and similar repositories for cnt-gaff
Users that are interested in cnt-gaff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Nov 24, 2021Updated 4 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆49Aug 19, 2024Updated last year
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago
- A complete waste of time☆15Dec 11, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 2 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- Implementation of corrections for diffusion coefficients in membrane simulations.☆10Aug 2, 2022Updated 3 years ago
- Generate isosurface from density data☆14May 21, 2026Updated last month
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 3 months ago
- atomes: codeblocks dev files☆15Jun 12, 2026Updated 3 weeks ago
- ☆49Jun 15, 2020Updated 6 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Porosity analysis tool☆19Oct 22, 2021Updated 4 years ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆20Oct 14, 2025Updated 8 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Stochastic first-passage time (FPT) simulations using importance sampling.☆10Oct 2, 2024Updated last year
- ☆24Jul 14, 2022Updated 3 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 5 years ago
- ☆29Feb 25, 2022Updated 4 years ago
- A Python/Fortran order parameter analysis library☆14Dec 22, 2020Updated 5 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆36Nov 27, 2025Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆24Feb 2, 2024Updated 2 years ago
- ☆34Dec 4, 2022Updated 3 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- How to start with Jupyter, Python, Libs, Github and Models☆13May 18, 2022Updated 4 years ago
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 5 months ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆17Feb 6, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Main code repository for the PLUMED-GUI plugin for VMD☆17Jan 22, 2026Updated 5 months ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆15Jan 31, 2025Updated last year
- 4D Genome Reconstruction and Dynamics Prediction: Maximum Entropy Based HI-C/Distance Map - Polymer Physics - Structures Method☆13May 8, 2026Updated last month
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆83Jun 25, 2026Updated last week
- ☆17Aug 29, 2017Updated 8 years ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 4 years ago