/tools/cnt-gaff

cnt-gaff

bio-phys/cnt-gaff

GitHub
materialsforce-fieldsimulationtoolmolecular-dynamics
23 stars8 forksRich Text FormatAdded February 8, 2026
summary

The cnt-gaff repository contains tools for building atomistic structures of carbon nanotubes and assigning generalized Amber force field parameters. It includes scripts for generating CNTs with functional groups and setting up simulations for molecular dynamics studies.

description

Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.

topics

molecular-dynamicscarbon-nanotubesgaffamberforce-field

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