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2013年 12月 19日 (木) 10:48:03 JST
#32469: environmental point charges Open Date: 2013-11-22 02:30 Last Update: 2013-12-19 10:48 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=32469 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=32469 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-12-19 10:48 Update by: mikiya_fujii * マイルストーン Update from ver0.3.0 to ver0.4.0. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: ver0.4.0 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Environmental point charges are added for MNDO series(MNDO, AM1, PM3, AM1-D, PM3-D, and PDDG/PM3). This is a cheap version of the QM/MM. Although interactions between QM region and MM region are electrostatic and van der Waals interactions in the QM/MM, electrostatic interaction from the environmental point charges to QM part is only included in this method. Besides environmental point charges are fixed in space although atoms of MM part can move in the QM/MM.[[br]] The QM/MM will be implemented to MolDS in future. For the semiempirical methods in QM/MM, see:[[BR]] * J. Comp. Chem., 18, 1496 (1997) * J. Mol. Model., 5, 1 (1999) * Angew. Chem. Int. Ed. 48, 1198 (2009) -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=32469 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=32469