paduagroup / fftool
Tool to build force field input files for molecular simulation
☆157Updated 4 months ago
Alternatives and similar repositories for fftool:
Users that are interested in fftool are comparing it to the libraries listed below
- ☆106Updated 2 years ago
- Gromacs to Lammps simulation converter☆72Updated last year
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆141Updated last year
- Conversion tool for molecular simulations☆193Updated 8 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 7 months ago
- Force field for ionic liquids☆61Updated 6 months ago
- Packmol - Initial configurations for molecular dynamics simulations☆246Updated this week
- cp2k postprocessing tools☆65Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- n2p2 - A Neural Network Potential Package☆232Updated this week
- Constant potential method in LAMMPS☆49Updated last year
- NO LONGER UPDATED. Use the official repository.☆80Updated 4 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆71Updated 3 weeks ago
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆161Updated last month
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆50Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- LAMMPS tutorials for both beginners and advanced users☆107Updated 2 months ago
- Python Cp2k interface☆92Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆51Updated 3 months ago
- updated constant potential plugin for LAMMPS☆38Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆88Updated 4 months ago
- A Python package for manipulating atomistic data of software in computational science☆205Updated last week
- Solvation model for the plane wave DFT code VASP.☆145Updated 7 months ago
- molSimplify code☆181Updated this week
- i-PI: a universal force engine☆247Updated last month
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆105Updated this week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆269Updated last week
- General purpose tools for high-throughput catalysis☆87Updated 7 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆160Updated this week