Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
☆20Aug 19, 2024Updated 2 years ago
Alternatives and similar repositories for DOS-VACF-LAMMPS
Users that are interested in DOS-VACF-LAMMPS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated 2 years ago
- Data and scripts from recent publications☆10Apr 21, 2025Updated last year
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated last year
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated 9 months ago
- GROMACS input files☆19May 17, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆10May 25, 2022Updated 4 years ago
- A GPU-enabled Brownian dynamics package for simulation of polymeric solutions☆14Feb 26, 2023Updated 3 years ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated 2 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆11Apr 9, 2021Updated 5 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- On-the-fly calculation of Transport Properties☆31Sep 7, 2026Updated 2 months ago
- The LAMMPS interface for the machine learning force field of MatPL.☆14Updated this week
- A Python module intended to make cell segmentation, tracking and subsequent (mostly biophysical) statisticial analysis easy☆17Apr 23, 2025Updated last year
- Generate PEG topology for GROMACS and LAMMPS☆26Oct 16, 2026Updated 3 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- ☆17Jul 23, 2026Updated 3 months ago
- Useful scripts in Computaional Material Science.☆24Updated this week
- Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…☆25Jan 27, 2020Updated 6 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆28Sep 24, 2026Updated last month
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 14 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆51Apr 10, 2026Updated 6 months ago
- LAMMPS inputs and data files☆312Oct 9, 2024Updated 2 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆28May 12, 2026Updated 5 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆25May 3, 2025Updated last year
- ☆25Jul 14, 2022Updated 4 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- Statistical Mechanics on Lattices☆101Updated this week
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆16Nov 15, 2023Updated 2 years ago
- Learn molecular simulation with Python☆18Dec 31, 2024Updated last year
- A Python library and command line interface for automated free energy calculations☆95Updated this week
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆24Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆72Nov 6, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆14Mar 19, 2025Updated last year
- CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing☆13Aug 17, 2026Updated 2 months ago
- ☆24Jul 25, 2021Updated 5 years ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆29Jun 19, 2023Updated 3 years ago
- ☆15Dec 4, 2024Updated last year
- A Python package for LAMMPS analysis tools☆18Mar 27, 2025Updated last year