EfremBraun / calc-ir-spectra-from-lammpsView external linksLinks
This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
☆53Jun 28, 2018Updated 7 years ago
Alternatives and similar repositories for calc-ir-spectra-from-lammps
Users that are interested in calc-ir-spectra-from-lammps are comparing it to the libraries listed below
Sorting:
- A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function …☆19Jun 19, 2023Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- updated constant potential plugin for LAMMPS☆39Jan 29, 2023Updated 3 years ago
- ☆113Oct 13, 2022Updated 3 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆14Dec 11, 2025Updated 2 months ago
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆13Jun 29, 2018Updated 7 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆33Dec 13, 2024Updated last year
- Tool to build force field input files for molecular simulation☆189Jan 7, 2026Updated last month
- eXtended Equivairant Graph Neural Network☆14Jul 23, 2025Updated 6 months ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Jan 21, 2021Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 6 months ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- Constant potential method in LAMMPS☆52Aug 10, 2023Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆23May 20, 2025Updated 8 months ago
- Bayesian inference of conformational populations☆13Jun 11, 2025Updated 8 months ago
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆66Jan 8, 2026Updated last month
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Jul 11, 2020Updated 5 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆44Nov 12, 2021Updated 4 years ago
- 针对开源模拟软件Lammps导出的数据文件，个人采用Python脚本进行数据处理并科研绘图，并取得相关的论文成果。☆50Jun 9, 2021Updated 4 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆23Jan 24, 2026Updated 3 weeks ago
- A collection of scripts for pairing OVITO with freud and other Glotzer lab packages☆16Feb 9, 2026Updated last week
- A Python library for polymerization kinetics and related chemical engineering calculations.☆17Dec 31, 2025Updated last month
- ☆15Updated this week
- A collection of frequency scale factors from various sources.☆15Mar 15, 2023Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Code snippets for pre- and postprocessing simulation runs with Ovito, ASE and other tools☆11Aug 2, 2024Updated last year
- ☆13Dec 17, 2025Updated 2 months ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆14Nov 27, 2023Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Sep 28, 2020Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Jun 19, 2023Updated 2 years ago
- LAMMPS inputs and data files☆293Oct 9, 2024Updated last year
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 7 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 5 months ago
- Primer of crystal symmetry and space group☆16Jan 7, 2026Updated last month
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Mar 9, 2019Updated 6 years ago