akohlmey / topotoolsLinks
VMD plugin for manipulating topology information
☆37Updated 2 months ago
Alternatives and similar repositories for topotools
Users that are interested in topotools are comparing it to the libraries listed below
Sorting:
- Gromacs to Lammps simulation converter☆82Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated 11 months ago
- ☆71Updated 7 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- code for single-ended and double-ended molecular GSM☆61Updated last week
- ☆30Updated 2 years ago
- A GROMACS implementation of the ClayFF force field☆36Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆82Updated last month
- Force field for ionic liquids☆65Updated 2 months ago
- ☆45Updated 5 years ago
- ☆108Updated 2 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last week
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Python Cp2k interface☆96Updated 3 years ago
- A collection of tools for the help with Gaussian 16.☆31Updated 5 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Updated last year
- ☆35Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 11 months ago
- A... M... L...☆50Updated 3 years ago
- A swiss army knife to generate proton-disordered ice structures.☆77Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- AI-enhanced computational chemistry☆100Updated last month
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆28Updated 4 years ago
- Tool to build force field input files for molecular simulation☆174Updated 5 months ago
- a python package for the interfacial analysis of molecular simulations☆91Updated 2 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated last month
- Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…☆23Updated 5 years ago