画面上でグラフィカルに分子モデルを組み立てるソフトウェア。Mac OS X と Windows で動作する。GAMESS, Gaussian などの計算化学ソフトウェアとの連携、組み込み Ruby インタプリタによる自動編集などの機能を持つ。
本プロジェクトは GitHub へ移行しました。今後の更新は GitHub で行い、こちらでは行いません。
GitHub プロジェクトページ： https://github.com/toshinagata/Molby
公式ホームページ： https://toshinagata.github.io/Molby
"Create GAMESS Input" dialog can now specify automatic generation of internal coordinates.
Many bugs were fixed.
"Create GAMESS Input" ダイアログで、内部座標の自動生成を指定できるようにした。
多数の不具合を修正。
Version 0.5.3 -> 0.5.4
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r47 | toshinagata1964 | 2010-05-07 00:15:39 +0900
Introduce MolbyResourcePath global constant, which points to the directory containing 'Scripts' and 'amber11' resources. Ruby command Kernel.call_subprocess is implemented. ParameterRef.par_type= wrongly parsed the atom type string; fixed.
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r46 | toshinagata1964 | 2010-05-07 00:14:32 +0900
Windows: the radio buttons with no explicit radio group showed stranged behavior; fixed.
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r45 | toshinagata1964 | 2010-05-07 00:13:59 +0900
Some parameter editing caused segmentation fault; fixed.
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r44 | toshinagata1964 | 2010-05-07 00:13:26 +0900
Undo of creating atoms caused segmentation fault; fixed.
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r43 | toshinagata1964 | 2010-05-07 00:12:58 +0900
Improved handling of DOSish file paths. The functions strdup() and wcsdup() are implemented here so that the malloc libaries for debugging can be used.
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r42 | toshinagata1964 | 2010-05-07 00:12:18 +0900
Importing GAMESS dat file was broken; fixed.
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r41 | toshinagata1964 | 2010-05-07 00:11:39 +0900
Added instruction for building and copying resp.
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r40 | toshinagata1964 | 2010-05-07 00:11:06 +0900
Removal of double-call of wxDocument::Close() (revision 31) was undone, because it caused occasional crashes.
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r39 | toshinagata1964 | 2010-05-07 00:10:27 +0900
Undo is kept enabled during 'molload' and related calls. The 'do not keep logs' option for antechamber was not working; fixed.
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r38 | toshinagata1964 | 2010-05-07 00:09:22 +0900
Add hydrogen was broken; fixed.
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r37 | toshinagata1964 | 2010-05-07 00:09:03 +0900
Ambertools dialog is improved.
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r36 | toshinagata1964 | 2010-05-07 00:08:45 +0900
Automatic generation of internal coordinates (NZVAR=#{3n-5}) is supported in the 'Create GAMESS input' dialog.
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r35 | toshinagata1964 | 2010-05-07 00:07:54 +0900
The amber11 binaries are now built in the project directory, instead of the 'build' subdirectory. Windows: event.cpp (from wxMSW) is included in the project with a slight modification.
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r34 | toshinagata1964 | 2010-05-07 00:06:52 +0900
Windows: interrupting the subprocess (antechamber etc.) caused grandchildren processes to survive as zombies; fixed.
-------------------------------------------------
Version 0.5.3 -> 0.5.4
-------------------------------------------------
r47 | toshinagata1964 | 2010-05-07 00:15:39 +0900
Introduce MolbyResourcePath global constant, which points to the directory containing 'Scripts' and 'amber11' resources. Ruby command Kernel.call_subprocess is implemented. ParameterRef.par_type= wrongly parsed the atom type string; fixed.
-------------------------------------------------
r46 | toshinagata1964 | 2010-05-07 00:14:32 +0900
Windows: the radio buttons with no explicit radio group showed stranged behavior; fixed.
-------------------------------------------------
r45 | toshinagata1964 | 2010-05-07 00:13:59 +0900
Some parameter editing caused segmentation fault; fixed.
-------------------------------------------------
r44 | toshinagata1964 | 2010-05-07 00:13:26 +0900
Undo of creating atoms caused segmentation fault; fixed.
-------------------------------------------------
r43 | toshinagata1964 | 2010-05-07 00:12:58 +0900
Improved handling of DOSish file paths. The functions strdup() and wcsdup() are implemented here so that the malloc libaries for debugging can be used.
-------------------------------------------------
r42 | toshinagata1964 | 2010-05-07 00:12:18 +0900
Importing GAMESS dat file was broken; fixed.
-------------------------------------------------
r41 | toshinagata1964 | 2010-05-07 00:11:39 +0900
Added instruction for building and copying resp.
-------------------------------------------------
r40 | toshinagata1964 | 2010-05-07 00:11:06 +0900
Removal of double-call of wxDocument::Close() (revision 31) was undone, because it caused occasional crashes.
-------------------------------------------------
r39 | toshinagata1964 | 2010-05-07 00:10:27 +0900
Undo is kept enabled during 'molload' and related calls. The 'do not keep logs' option for antechamber was not working; fixed.
-------------------------------------------------
r38 | toshinagata1964 | 2010-05-07 00:09:22 +0900
Add hydrogen was broken; fixed.
-------------------------------------------------
r37 | toshinagata1964 | 2010-05-07 00:09:03 +0900
Ambertools dialog is improved.
-------------------------------------------------
r36 | toshinagata1964 | 2010-05-07 00:08:45 +0900
Automatic generation of internal coordinates (NZVAR=#{3n-5}) is supported in the 'Create GAMESS input' dialog.
-------------------------------------------------
r35 | toshinagata1964 | 2010-05-07 00:07:54 +0900
The amber11 binaries are now built in the project directory, instead of the 'build' subdirectory. Windows: event.cpp (from wxMSW) is included in the project with a slight modification.
-------------------------------------------------
r34 | toshinagata1964 | 2010-05-07 00:06:52 +0900
Windows: interrupting the subprocess (antechamber etc.) caused grandchildren processes to survive as zombies; fixed.
-------------------------------------------------
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