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描述

DrawProfile
DrawProfile is a powerful graphical interface to visualise and analyze the energy profile along an optimization, along a reaction coordinate, or along a distance, angle or dihedral angle PES scan.

CITATION

If you use DrawProfile for your scientific work, please site DrawProfile program in your papers:
DrawProfile, Vincent LIEGEOIS, UNamur, www.unamur.be/drawprofile

All papers that cite DrawProfile will be listed on the website

FUNCTIONALITIES

With DrawProfile, you can:

A) Plot the energy during an optimization of geometry.

B) Plot 1D and 2D energy scan.

C) Plot energy profile along a reaction coordinate.

D) Plot relative energy with respect to a reference value.

E) Select the unit of energy between Hartree, eV, cal/mol, kcal/mol, J/mol,
kJ/mol values.

F) Plot the change of a distance, angle, or dihedral angle along the x axis.

ATTENTION: DrawProfile mainly open Gaussian (www.gaussian.com) log files and Gamess US (http://www.msg.ameslab.gov/gamess) log files.

CONTACT AND HELP

If you have any issue, please send an e-mail at drawmol@unamur.be
更多 ↓

螢幕擷取畫面

#1. DrawProfile (macOS) 由: UNamur
#2. DrawProfile (macOS) 由: UNamur
#3. DrawProfile (macOS) 由: UNamur
#4. DrawProfile (macOS) 由: UNamur

新功能

  • 版本: 2.2.0
  • 發佈日期:
  • - Huge internal changes in the way molecular property parameters (vector scale, color, active vibrational normal mode, ...) are stored and their changes monitored to update the UI.
    ATTENTION: if you encounter any bug, please send a email at drawmol@unamur.be

    - Some new UI using Swift UI have been introduced. Require macOS 14 and later.

價錢

  • 今天: $17.99
  • 最小值: $17.99
  • 最大值: $17.99
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其他資訊

DrawProfileDrawProfile 縮短網址: 已複製!

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