paduagroup / fftool
Tool to build force field input files for molecular simulation
☆149Updated last month
Related projects ⓘ
Alternatives and complementary repositories for fftool
- Conversion tool for molecular simulations☆190Updated 5 months ago
- Gromacs to Lammps simulation converter☆69Updated 11 months ago
- ☆103Updated 2 years ago
- n2p2 - A Neural Network Potential Package☆223Updated last month
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆135Updated last year
- Force field for ionic liquids☆55Updated 3 months ago
- Packmol - Initial configurations for molecular dynamics simulations☆229Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 4 months ago
- Python Cp2k interface☆90Updated 2 years ago
- A Python package for manipulating atomistic data of software in computational science☆202Updated this week
- i-PI: a universal force engine☆234Updated this week
- LAMMPS tutorials for both beginners and advanced users☆99Updated last month
- cp2k postprocessing tools☆60Updated 2 weeks ago
- Solvation model for the plane wave DFT code VASP.☆136Updated 4 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆152Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 3 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆202Updated last month
- Constant potential method in LAMMPS☆45Updated last year
- Machine Learning Interatomic Potential Predictions☆86Updated 9 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆61Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆257Updated 3 weeks ago
- A... M... L...☆47Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆49Updated 2 weeks ago
- Atomic interaction potentials based on artificial neural networks☆116Updated 2 years ago
- updated constant potential plugin for LAMMPS☆36Updated last year
- A repository for quantum chemistry basis sets☆158Updated 2 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆98Updated 2 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆137Updated 2 months ago