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プロジェクト概要

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。 公式ホームページ: https://molby.osdn.jp/

システム要件

システム要件が設定されていません

リリース時刻: 2011-04-26 20:24
molby 0.5.5 (3 個のファイル 非表示)

リリースノート

Incomplete MM/MD re-initialization after modification of coordinates was fixed.
The Ruby command wrap_unit_cell now works correctly.
Periodic images can be displayed when a unit cell is defined.
Wrong calculation of vdw/elect forces under periodic boundary conditions was fixed.
The native format (mbsf) now preserves the display conditions, such as scale, orientation etc.
Pasting MD parameters to a molecule with no parameters now works correctly.
Importing GaussianW fch(k) files was not working; fixed. The extension ".fch" is now recognized as a Gaussian formatted checkpoint files.

原子座標を修正したあとの MM/MD の不具合を修正。
wrap_unit_cell コマンドの不具合を修正。
単位格子が定義されているときに、周期的なイメージを表示する機能を実装。
周期境界条件での vdW/静電力計算の不具合を修正。
mbsf ファイルにスケール、配向などの表示に関する設定を保存。
MD パラメータがない分子に他の分子からのパラメータをペーストできない不具合を修正。
GaussianW の fch(k) ファイルが読めない不具合を修正。また、拡張子 ".fch" を Gaussian Checkpoint File として認識するよう設定。

変更履歴

------------------------------------------------------------------------
r63 | toshinagata1964 | 2011-04-26 13:40:11 +0900 (火, 26 4 2011) | 1 line

Importing GaussianW fch(k) files were not working because of the different end-of-line characters. Fixed. The extension '.fch' is now recognized as a Gaussian formatted checkpoint files.
------------------------------------------------------------------------
r62 | toshinagata1964 | 2011-03-02 19:25:09 +0900 (水, 02 3 2011) | 1 line

Pasting MD parameters to a molecule with no parameters was not working. Fixed.
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r61 | toshinagata1964 | 2010-06-03 22:47:32 +0900 (木, 03 6 2010) | 1 line

Crash in MM minimization when no unit cell is defined (enbug in r59); fixed.
------------------------------------------------------------------------
r60 | toshinagata1964 | 2010-06-03 00:45:11 +0900 (木, 03 6 2010) | 1 line

Xcode project: GCC4.0 is explicitly designated (necessary for building for Mac OS 10.4 on Snow Leopard)
------------------------------------------------------------------------
r59 | toshinagata1964 | 2010-05-31 20:41:11 +0900 (月, 31 5 2010) | 1 line

The nearest-neighbor lookup of nonbonding force calculation was problematic; fixed.
------------------------------------------------------------------------
r58 | toshinagata1964 | 2010-05-18 23:36:00 +0900 (火, 18 5 2010) | 1 line

The view settings for mbsf files now can be restored correctly (hopefully). A comment in the mbsf format file was fixed (the description 'charge' was erroneously omitted).
------------------------------------------------------------------------
r57 | toshinagata1964 | 2010-05-18 00:09:10 +0900 (火, 18 5 2010) | 1 line

wxSources/docview.cpp is added to the project. Trackball.c is added to the Molby_command target (xcode only, still experimental)
------------------------------------------------------------------------
r56 | toshinagata1964 | 2010-05-16 12:09:36 +0900 (日, 16 5 2010) | 1 line

The native format (mbsf) now preserves the display conditions, such as scale, orientation, and show/hide unit cell, periodic images, etc.
------------------------------------------------------------------------
r55 | toshinagata1964 | 2010-05-15 01:03:12 +0900 (土, 15 5 2010) | 1 line

Inconsistency between the Xcode project settings and Makefile_amber11 was resolved. Exception from 'Show periodic image' dialog box was fixed.
------------------------------------------------------------------------
r54 | toshinagata1964 | 2010-05-13 01:29:02 +0900 (木, 13 5 2010) | 1 line

Calculation of vdw/elect forces was wrong when the periodic cell is small; fixed. No new frame is generated when md_frame.run/minimize is called from Ruby script.
------------------------------------------------------------------------
r53 | toshinagata1964 | 2010-05-12 07:50:35 +0900 (水, 12 5 2010) | 1 line

Flags for 'show graphite' and 'show periodic images' are implemented. In MM/MD engine, the handling of Verlet list seems to be incomplete, but this is still being worked on.
------------------------------------------------------------------------
r52 | toshinagata1964 | 2010-05-08 16:29:22 +0900 (土, 08 5 2010) | 1 line

Handling of MD dialog is improved. MM/MD calculation bug (introduced in rev 50) is fixed.
------------------------------------------------------------------------
r51 | toshinagata1964 | 2010-05-08 13:09:23 +0900 (土, 08 5 2010) | 1 line

The Ruby command wrap_unit_cell was not working correctly.
------------------------------------------------------------------------
r50 | toshinagata1964 | 2010-05-08 01:20:03 +0900 (土, 08 5 2010) | 1 line

The MM/MD re-initialization after modification of coordinates was incomplete.
------------------------------------------------------------------------
r48 | toshinagata1964 | 2010-05-07 00:29:52 +0900 (金, 07 5 2010) | 1 line

------------------------------------------------------------------------
r63 | toshinagata1964 | 2011-04-26 13:40:11 +0900 (火, 26 4 2011) | 1 line

Importing GaussianW fch(k) files were not working because of the different end-of-line characters. Fixed. The extension '.fch' is now recognized as a Gaussian formatted checkpoint files.
------------------------------------------------------------------------
r62 | toshinagata1964 | 2011-03-02 19:25:09 +0900 (水, 02 3 2011) | 1 line

Pasting MD parameters to a molecule with no parameters was not working. Fixed.
------------------------------------------------------------------------
r61 | toshinagata1964 | 2010-06-03 22:47:32 +0900 (木, 03 6 2010) | 1 line

Crash in MM minimization when no unit cell is defined (enbug in r59); fixed.
------------------------------------------------------------------------
r60 | toshinagata1964 | 2010-06-03 00:45:11 +0900 (木, 03 6 2010) | 1 line

Xcode project: GCC4.0 is explicitly designated (necessary for building for Mac OS 10.4 on Snow Leopard)
------------------------------------------------------------------------
r59 | toshinagata1964 | 2010-05-31 20:41:11 +0900 (月, 31 5 2010) | 1 line

The nearest-neighbor lookup of nonbonding force calculation was problematic; fixed.
------------------------------------------------------------------------
r58 | toshinagata1964 | 2010-05-18 23:36:00 +0900 (火, 18 5 2010) | 1 line

The view settings for mbsf files now can be restored correctly (hopefully). A comment in the mbsf format file was fixed (the description 'charge' was erroneously omitted).
------------------------------------------------------------------------
r57 | toshinagata1964 | 2010-05-18 00:09:10 +0900 (火, 18 5 2010) | 1 line

wxSources/docview.cpp is added to the project. Trackball.c is added to the Molby_command target (xcode only, still experimental)
------------------------------------------------------------------------
r56 | toshinagata1964 | 2010-05-16 12:09:36 +0900 (日, 16 5 2010) | 1 line

The native format (mbsf) now preserves the display conditions, such as scale, orientation, and show/hide unit cell, periodic images, etc.
------------------------------------------------------------------------
r55 | toshinagata1964 | 2010-05-15 01:03:12 +0900 (土, 15 5 2010) | 1 line

Inconsistency between the Xcode project settings and Makefile_amber11 was resolved. Exception from 'Show periodic image' dialog box was fixed.
------------------------------------------------------------------------
r54 | toshinagata1964 | 2010-05-13 01:29:02 +0900 (木, 13 5 2010) | 1 line

Calculation of vdw/elect forces was wrong when the periodic cell is small; fixed. No new frame is generated when md_frame.run/minimize is called from Ruby script.
------------------------------------------------------------------------
r53 | toshinagata1964 | 2010-05-12 07:50:35 +0900 (水, 12 5 2010) | 1 line

Flags for 'show graphite' and 'show periodic images' are implemented. In MM/MD engine, the handling of Verlet list seems to be incomplete, but this is still being worked on.
------------------------------------------------------------------------
r52 | toshinagata1964 | 2010-05-08 16:29:22 +0900 (土, 08 5 2010) | 1 line

Handling of MD dialog is improved. MM/MD calculation bug (introduced in rev 50) is fixed.
------------------------------------------------------------------------
r51 | toshinagata1964 | 2010-05-08 13:09:23 +0900 (土, 08 5 2010) | 1 line

The Ruby command wrap_unit_cell was not working correctly.
------------------------------------------------------------------------
r50 | toshinagata1964 | 2010-05-08 01:20:03 +0900 (土, 08 5 2010) | 1 line

The MM/MD re-initialization after modification of coordinates was incomplete.
------------------------------------------------------------------------
r48 | toshinagata1964 | 2010-05-07 00:29:52 +0900 (金, 07 5 2010) | 1 line