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/
Crash on running antechamber/parmchk on PPC Mac is (hopefully) fixed.
Mac: resp and sqm (semiempirial QM calculation invoked by antechamber) caused crash unless gfortran is installed. To fix this, config.h/Makefiles for AmberTools is modified so that gfortran library is statically linked
Occasionally, termination of the subprocess (like antechamber) was not detected properly, and the subprocess was left as a zombie. Improved, but may not be completely fixed.
Loading GAMESS dat file now can be interrupted by ESC.
Disable close box of RubyDialogFrame.
On importing frcmod, atom type with a single character (like "c") was not recognized properly. Fixed.
MO import from GAMESS log/dat files are implemented.
ruby-1.8.7-p160.tar.gz is added (required for building)
PPC Mac での antechamber/parmchk のクラッシュを修正。
Mac: resp, sqm（半経験的量子化学計算）のクラッシュを修正。AmberTools の config.h/Makefile を修正して gfortran のライブラリを静的リンクするようにした。
Antechamber などのサブプロセスの終了が検出できず、ゾンビになっていることがあった。一応修正したが、まだ問題があるかも。
GAMESS dat ファイルの読み込みが ESC で中断できるようになった。
RubyDialogFrame のクローズボタンをなくした。
Frcmod インポート（antechamber/parmchk 後の読み込みを含む）で、原子タイプが一文字のものを正しく読めるように修正。
GAMESS dat, log ファイルから MO を読み込むように修正。
r95: Loading GAMESS dat file now can be interrupted by ESC.
r94: Occasionally, termination of the subprocess (like antechamber) was not detected properly, and the subprocess was left as a zombie. Improved, but may not be completely fixed.
r93: Disable close box of RubyDialogFrame.
r92: On importing frcmod, atom type with a single character (like "c") was not recognized properly. Fixed.
r91: Mac: config.h/Makefiles for AmberTools is modified so that gfortran library is statically linked
r90: ruby-1.8.7-p160.tar.gz is added (required for building)
r89: MO import from GAMESS log/dat files seems to be working. Crash on running antechamber/parmchk on PPC Mac is (hopefully) fixed.
r88: MO import from GAMESS output is being implemented (not complete yet)
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