From qiang- at -tammy.harvard.edu Wed Aug 5 19:00:46 1998 Received: from karplus0.harvard.edu (tammy.harvard.edu [128.103.92.198]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA14766 Wed, 5 Aug 1998 19:00:45 -0400 (EDT) Received: from topanga.harvard.edu (topanga [128.103.92.179]) by karplus0.harvard.edu (8.8.2/8.8.2) with ESMTP id TAA09339; Wed, 5 Aug 1998 19:10:49 -0400 (EDT) Received: from localhost (qiang- at -localhost) by topanga.harvard.edu (8.8.2/8.8.2) with SMTP id SAA01458; Wed, 5 Aug 1998 18:49:30 -0400 (EDT) Date: Wed, 5 Aug 1998 18:49:30 -0400 (EDT) From: Qiang Cui To: MARYJO \\at// neu.edu cc: chemistry \\at// www.ccl.net Subject: Re: CCL:point charges in GAMESS ? In-Reply-To: <01J0935JM7UAADNPKZ -8 at 8- neu.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 5 Aug 1998 MARYJO(+ at +)neu.edu wrote: > Hello. > > Does anybody know whether there is a version of GAMESS which will > allow input of point charges? > > I want to represent the environment of my molecule as an array of > point charges. As far as I know, CHARMM/GAMESS is the way to go if you want the MM enviroment. Otherwise, you can "cheat" the program by putting each point charge as an effective fragment with only the monopole part. If you have a lot of point charges, however, you have to re-compile the GAMESS package after changing the maximum # of allowed EF types. Good luck. > > Thanks very much, > > Mary j.o. > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: MARYJO ^at^ neu.edu > -- Original Sender From: Address: MARYJO ":at:" neu.edu > CHEMISTRY*- at -*www.ccl.net: Everybody | CHEMISTRY-REQUEST*- at -*www.ccl.net: Coordinator > MAILSERV[ AT ]www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH-!at!-www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > ___________________________________________________________________________ Qiang Cui Dept. of Chem. _ __..-;''`--/'/ /.',-`-. Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_ 12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-, Cambridge, MA 02138 /<7' ; \ \ | ; ||/ /| | \/ |`-/,/-.,_,/') (617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\' (617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ | Fax: (617)-496-3204 `-' | -| =|\_ \ |-' | http://euch4m.chem.emory.edu/~qiang __/ /_..-' ` ),' // ((__.-'((___..-'' \__.' 65 Dane Street Somerville, MA 02143 (617)-623-5123 __________________________________________________________________________