From chemistry-request -A_T- server.ccl.net Fri Mar 1 17:07:51 2002 Received: from front1.chartermi.net ([24.213.60.123]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g21M7p526643 for ; Fri, 1 Mar 2002 17:07:51 -0500 Received: from [24.247.80.10] (HELO hppav) by front1.chartermi.net (CommuniGate Pro SMTP 3.5.3) with SMTP id 65167357; Fri, 01 Mar 2002 17:07:19 -0500 Message-ID: <002e01c1c16d$74c13660$0201a8c0 "-at-" hppav> From: "Jim Kress" To: "weizhuang" , References: <200203012019.g21KJne914284275*- at -*mail.rochester.edu> Subject: Re: CCL:add solvent molecules explictly to the system in TINKER Date: Fri, 1 Mar 2002 17:07:19 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 I'd try: SOAK Subroutine "soak" takes a currently defined solute system and places it into a solvent box, with removal of any solvent molecules that overlap the solute or: XYZEDIT (15) Soak Current Molecule in Box of Solvent As discussed in the Tinker User Guide. Jim ----- Original Message ----- From: "weizhuang" To: Sent: Friday, March 01, 2002 3:30 PM Subject: CCL:add solvent molecules explictly to the system in TINKER > Hi,guys: > > I am studying a organic molecule with TINKER, and I want to add chloroform > molecules around it as solvent. ( ie. put this molecule in the cell and fill > in the rest space of this cell with chloroform molecules ). could anybody > give me some suggestion? > > regards > > wei > > -= This is automatically added to each message by mailing script =- > CHEMISTRY-: at :-ccl.net -- To Everybody | CHEMISTRY-REQUEST-: at :-ccl.net -- To Admins > MAILSERV ":at:" ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH # - at - # ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl*- at -*ccl.net > > > > >