index.md

UV-Vis Sp3ctrum P4tronum

This code aids molecular dynamics simulations to study the overall contribution to the UV-vis spectrum from the selected frames. It enables both overlaid and separated spectra.

Instructions:

Download the latest version released on here and unzip the folder in the Home folder.

Linux or macOS:

If you do not have Python 3 installed, install, preferably by apt-get install python3.6 (Ubuntu or another Debian-based), yum install python3.6 (Fedora or Fedora-based) or Homebrew or Macports (macOS).

Modes:

- Terminal with answer and friendly questions:
sp3trum_app -friendly
- Terminal with file with the parameters fed in execution:
sp3trum_app -file file.in
- Graphical User Interface:
sp3trum_app -gui

Windows:

For Windows, you will need to install Python3.6.

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Programmer

Thiago Oliveira Lopes
Currículo Lattes / Twitter / Linkedin / Research Gate

Writer

Daniel Francsico Scalabrini Machado
Currículo Lattes / Research Gate

Advisor

Professor Dr. Heibbe C. B. de Oliveira
Currículo Lattes / Research Gate

Research Group

Laboratório de Estrutura Eletrônica e Dinâmica Molecular (LEEDMOL). Facebook

Screen Shots