Molby is a software for building molecular models on the graphic screen. It works on Mac OS X and Windows. It can import and export files for other computational chemistry softwares such as GAMESS and Gaussian. It can also edit molecules by Ruby scripts.
This project is moved to GitHub. Updates are only available on GitHub.
GitHub Project Page: https://github.com/toshinagata/Molby
Molby Homepage: https://toshinagata.github.io/Molby/en/
Hg and Tl are now included in LanL2DZ.txt.
Crash if Molby is invoked by dragging & dropping a LOG file. Fixed.
DRC log from GAMESS can be imported now.
Exporting graphics is implemented.
Extra properties (assignable for each frame) are introduced. On importing Gamess output, the energy values are read and set as the property.
The atomic radii for graphical display are corrected; the van der Waals radii are used wherever available, otherwise suitable radii are derived from the covalent radii.
Molecule#create_surface is implemented.
Molecule#get_mo_coefficients and get_mo_energy are implemented. The atomic coordinates are no longer cached within the MO information.
Windows: on creating the cube file, the format of the floating point numbers is changed (exponent is 2-digits instead of 3-digits)
Displaying MO surface is implemented.
Extra properties are assignable for each frame. On importing Gamess output, the energy values are set as the property.
The graphic can be exported as a PNG file.
Log files of Natural Bond Orbital can now be imported.
The graphic objects are now saved into mbsf files.
分子軌道のグラフィック表示を実装した。
フレームごとに変化する数値を "extra property" として指定できる。GAMESS のログを読み込む時には、エネルギーの値が property として設定される。
グラフィックを PNG ファイルとしてエキスポートできる。
Natural bond orbital の計算ログを読み込むことができる。
グラフィックオブジェクトを mbsf ファイルに保存できる。
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