md-vib-spectra-simulation
OfficialCompute vibrational spectra from MD trajectories.
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Compute vibrational spectra from MD trajectories using MLatom to obtain power spectra (velocity autocorrelation) and IR spectra (dipole autocorrelation).
Core Features & Use Cases
- Load MD data from h5md, or from XYZ/VXYZ, or generate MD trajectories from SMILES using GFN2-xTB.
- Compute power spectrum, IR spectrum, or both; outputs include PNG plots and numpy arrays.
- Flexible workflow support for users needing on-demand MD or post-processing of existing trajectories.
Quick Start
Run the script with your trajectory file (e.g., ethanol_traj.h5) to generate the desired spectrum.
Dependency Matrix
Required Modules
mlatomnumpymatplotlibh5pypyh5mdrdkitxtb
Components
scripts
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: md-vib-spectra-simulation Download link: https://github.com/InternScience/ChemClaw/archive/main.zip#md-vib-spectra-simulation Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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