bio-phys / cnt-gaffLinks
Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.
☆23Updated 5 years ago
Alternatives and similar repositories for cnt-gaff
Users that are interested in cnt-gaff are comparing it to the libraries listed below
Sorting:
- ☆30Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- A TCL code for the calculation of mass/number density of a system.☆19Updated last year
- Gromacs Topology Files for common Ionic Liquids☆21Updated 7 months ago
- VMD plugin for manipulating topology information☆36Updated 3 weeks ago
- Gromacs to Lammps simulation converter☆80Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- ☆43Updated 5 years ago
- ☆13Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- A GROMACS implementation of the ClayFF force field☆36Updated 2 years ago
- Molecular simulation toolkit☆16Updated last month
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆26Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆19Updated 2 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- ☆40Updated this week
- ☆67Updated 6 months ago
- A build recipe for Multiwfn on MacOS☆31Updated 2 weeks ago
- ☆41Updated 2 weeks ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- python scripts useful to users of computational chemistry software☆42Updated 3 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- GROMACS input files☆19Updated 2 years ago