Chenghao-Wu / SMolSATLinks
SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
☆15Updated last year
Alternatives and similar repositories for SMolSAT
Users that are interested in SMolSAT are comparing it to the libraries listed below
Sorting:
- ☆45Updated 5 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- ☆30Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Convert PDB files to LAMMPS data and force field files.☆19Updated 8 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 4 months ago
- ☆19Updated 4 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 8 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆31Updated last week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆22Updated 3 weeks ago
- ☆14Updated 2 years ago
- Convert files from the ATB repository to LAMMPS format☆22Updated 4 months ago
- ☆16Updated 3 years ago
- Tutorials on CP2K calculations☆60Updated 4 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- This GitHub repository contains additional information supporting published manuscripts☆18Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- ☆32Updated 3 months ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆70Updated last month
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 3 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated 2 months ago
- ☆27Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆38Updated last week
- ☆45Updated 7 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆31Updated 6 years ago
- ☆50Updated this week