radi0sus / xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
☆35Updated last year
Alternatives and similar repositories for xyz2tab:
Users that are interested in xyz2tab are comparing it to the libraries listed below
- A... M... L...☆47Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 7 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- ☆66Updated last year
- A collection of tools for the help with Gaussian 16.☆30Updated 5 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆72Updated 3 weeks ago
- Gromacs to Lammps simulation converter☆74Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆91Updated 5 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Force field for ionic liquids☆62Updated 8 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- ☆27Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆77Updated 3 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last month
- A homebrew formula for Multiwfn☆13Updated last year
- python scripts useful to users of computational chemistry software☆40Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Python tools to handle CP2K output files☆39Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 9 months ago
- VMD plugin for manipulating topology information☆36Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆51Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆38Updated last month