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Molby: レポジトリ概要

Molecular Modeling Software


最近のコミット RSS

Rev. 日時 作者 メッセージ
06ff611 2022-02-23 13:36:36 Toshi Nagata master Handling of IntGroup's in some Molecule methods are impro...
8308215 2022-02-23 12:04:42 Toshi Nagata Copy section from GAMESS output keeps the information abo...
1382398 2022-02-12 22:17:34 Toshi Nagata On creating GAMESS input, use internal flag must be valid...
b2ebb86 2022-02-11 15:17:03 Toshi Nagata SADPOINT and IRC runtypes are now implemented in Create G...
6afc5ec 2022-02-11 14:47:58 Toshi Nagata Avoid opening files during execution of other Ruby script
213ad08 2022-02-11 14:06:17 Toshi Nagata Mac: Molby_command target is removed.
f6d97e8 2022-01-29 00:14:00 Toshi Nagata Calling subprocess was (still) having problems. Hopefully...
00005e8 2022-01-27 21:53:32 Toshi Nagata Concatenate frames command is implemented.
39fc86e 2022-01-27 21:50:30 Toshi Nagata All Ruby strings now have default external encoding
8ded41b 2022-01-25 00:13:07 Toshi Nagata The batch mode crashes if Ruby exception was raised. Fixed.

最近変更されたタグ

名前 Rev. 日時 作者
v1.0.2 ef3d097 2021-11-09 22:10:45 Toshi Nagata

ブランチ

名前 Rev. 日時 作者 メッセージ
master 06ff611 2022-02-23 13:36:36 Toshi Nagata Handling of IntGroup's in s...

README

========================================================

                     Molby

    An Interactive Molecular Modeling Software
        with Integrated Ruby Interpreter
  
          Version 1.0.2

                  Toshi Nagata

========================================================

1. What is it?

Molby is an application to visualize and build molecular models interactively through 3D display. It provides the following capability:

- Viewing molecular models in either ball-and-stick or "line" display.
- Interactive modification of molecular models by mouse operation.
- Viewing and editing atomic coordinates and other parameters in numeric tables.
- Importing and exporting structure/coordinate data for other program packages such as Gaussian, GAMESS, NAMD and SHELX.
- Embedded Ruby interpreter for automated processing of molecular models.

2. Supported Platforms

Molby runs on Mac OS X (10.5 and later) and Microsoft Windows (XP and later). Executable binaries are provided for both platforms (Molby.dmg for Mac, SetupMolby.exe for Windows).

3. Copyright and License

Molby is a copyrighted product of Toshi Nagata.

       Copyright (C) 2008-2022 Toshi Nagata

Molby includes (more technically: is statically linked to) the following softwares, which are copyrighted products as described below:

- wxWidgets 3.0.0: Copyright (C) 1992-2008 Julian Smart, Robert Roebling, Vadim Zeitlin and other members of the wxWidgets team. Portions (c) 1996 Artificial Intelligence Applications Institute
- Ruby 1.8.7: Copyright (C) 1993-2009 Yukihiro Matsumoto
- CLAPACK: Copyright (C) 1992-2008 The University of Tennessee.
- AmberTools 1.3: Copyright (C) Junmei Wang, Ross C. Walker, Michael F. Crowley, Scott Brozell and David A. Case
- FFTW 3.3.2: Copyright (C) 2003, 2007-11 Matteo Frigo, Copyright (C) 2003, 2007-11 Massachusetts Institute of Technology.

Molby is distributed under the GNU General Public License (version 2). See the file COPYING for more details.

4. How to Use

The document in HTML format is available. Try the tutorial to get familiar with Molby.

Enjoy!

Toshi Nagata
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