paduagroup / fftoolLinks
Tool to build force field input files for molecular simulation
☆185Updated last week
Alternatives and similar repositories for fftool
Users that are interested in fftool are comparing it to the libraries listed below
Sorting:
- Gromacs to Lammps simulation converter☆87Updated 2 years ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆162Updated 2 years ago
- ☆112Updated 3 years ago
- n2p2 - A Neural Network Potential Package☆240Updated 9 months ago
- Conversion tool for molecular simulations☆217Updated last year
- Force field for ionic liquids☆70Updated 3 weeks ago
- Classical molecular simulation code☆147Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆179Updated 2 months ago
- cp2k postprocessing tools☆74Updated 3 weeks ago
- Python Cp2k interface☆100Updated 3 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 2 years ago
- A swiss army knife to generate proton-disordered ice structures.☆80Updated 3 weeks ago
- A Python package for manipulating atomistic data of software in computational science☆241Updated 3 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- VMD plugin for manipulating topology information☆41Updated 7 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆97Updated 2 months ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆303Updated last month
- Constant potential method in LAMMPS☆53Updated 2 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated last month
- Solvation model for the plane wave DFT code VASP.☆171Updated 3 months ago
- Examples demonstrating how to reproduce the results in the paper.☆70Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- i-PI: a universal force engine☆284Updated last month
- MACE foundation models (MP, OMAT, Matpes)☆189Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆284Updated last month
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆109Updated 3 years ago
- Packmol - Initial configurations for molecular dynamics simulations☆328Updated last month
- A... M... L...☆53Updated 3 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆49Updated 7 months ago