radi0sus / xyz2tabLinks
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
☆36Updated last year
Alternatives and similar repositories for xyz2tab
Users that are interested in xyz2tab are comparing it to the libraries listed below
Sorting:
- ☆44Updated 5 years ago
- A Python library and command line interface for automated free energy calculations☆81Updated last week
- A... M... L...☆50Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 11 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated last week
- Gromacs to Lammps simulation converter☆81Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆70Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆116Updated this week
- ☆67Updated 2 years ago
- Python tools to handle CP2K output files☆39Updated this week
- ☆108Updated 2 years ago
- Force field for ionic liquids☆65Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- General purpose tools for high-throughput catalysis☆95Updated 2 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆28Updated 4 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆72Updated last year
- ☆30Updated 2 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated last week
- code for single-ended and double-ended molecular GSM☆59Updated 2 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 2 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆54Updated 3 weeks ago
- Generating Deep Potential with Python☆67Updated last week
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆55Updated last week