UV-Vis Sp3ctrum P4tronum 2.0

released

Computes the overall UV-Vis spectrum contribution from selected molecular dynamics frames, producing overlaid or separated spectra.

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Language: Python. Requires: Python 3.6+.

UV-Vis Sp3ctrum P4tronum aids molecular dynamics simulations by computing the overall contribution to the UV-Vis spectrum from a set of selected frames. It can render the per-frame spectra either overlaid or separated.

Install

Requires Python 3.6+. On Linux/macOS install Python via your package manager (apt install python3, dnf install python3, or Homebrew/MacPorts on macOS); on Windows install Python 3.6+ from python.org.

Run

sp3ctrum_app -friendly       # guided questions
sp3ctrum_app -file file.in   # parameters from a file
sp3ctrum_app -gui            # graphical interface

Credits

Programmer: Thiago Oliveira Lopes
Writer: Daniel Francisco Scalabrini Machado
Advisor: Heibbe C. B. de Oliveira

Screenshots