From chemistry-request@ccl.net Sun Oct 26 00:50:16 2003 Received: from hermes.ccqc.uga.edu (hermes.ccqc.uga.edu [128.192.2.162]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9Q4nich031299 for ; Sun, 26 Oct 2003 00:49:44 -0400 Received: from hermes.ccqc.uga.edu (hermes.ccqc.uga.edu [127.0.0.1]) by hermes.ccqc.uga.edu (8.12.8/8.12.8) with ESMTP id h9Q4xw4t014826 (version=TLSv1/SSLv3 cipher=DHE-RSA-AES256-SHA bits=256 verify=NO) for ; Sun, 26 Oct 2003 00:59:58 -0400 Received: (from apache@localhost) by hermes.ccqc.uga.edu (8.12.8/8.12.8/Submit) id h9Q4xwCD014824; Sun, 26 Oct 2003 00:59:58 -0400 X-Authentication-Warning: hermes.ccqc.uga.edu: apache set sender to swheele2{at}hermes.ccqc.uga.edu using -f Received: from 66.188.64.201 (SquirrelMail authenticated user swheele2) by hermes.ccqc.uga.edu with HTTP; Sun, 26 Oct 2003 00:59:57 -0400 (EDT) Message-ID: <2951.66.188.64.201.1067144397.squirrel{at}hermes.ccqc.uga.edu> Date: Sun, 26 Oct 2003 00:59:57 -0400 (EDT) Subject: Re: CCL:MPQC From: "Steven Wheeler" To: In-Reply-To: <3F9AF3B3.6000209{at}xenon.spb.ru> References: <3F9AF3B3.6000209{at}xenon.spb.ru> X-Priority: 3 Importance: Normal Reply-To: swheele2{at}hermes.ccqc.uga.edu X-Mailer: SquirrelMail (version 1.2.10) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=-2.4 required=7.0 tests=IN_REP_TO,QUOTED_EMAIL_TEXT,REFERENCES,REPLY_WITH_QUOTES, X_AUTH_WARNING version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) I've used MPQC primarily for very large MP2 and SCF calculations, and have been very pleased. I have not tried it with DFT (nor have I used GAMESS), though it would surely be worth a try. It is specifically designed for parallel processing, but seems to run well on single processor machines as well. It also has efficient direct implementations of some open-shell MP2 theories (OPT2 and ZAPT2). Steven -------------------------------------------------------------------- Steven E. Wheeler | phone: 706 542-7379 Ctr. for Comp. Quantum Chem. | fax: 706 542-0406 University of Georgia | e-mail: swheele2{at}ccqc.uga.edu Athens, GA 30602-2556 | http://hermes.ccqc.uga.edu -------------------------------------------------------------------- > Hi. > > Have anybody any expirience with MPQC quamtum chemical software? How is > it in comparison with gamess us? > > It is GPLed and had DFT, looks interesting. > > Thank you in advance. > > --- Dmitry. From chemistry-request@ccl.net Sun Oct 26 00:53:26 2003 Received: from mxout4.cac.washington.edu (mxout4.cac.washington.edu [140.142.33.19]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9Q4qsch031469 for ; Sun, 26 Oct 2003 00:52:54 -0400 Received: from hymn14.u.washington.edu (hymn14.u.washington.edu [140.142.16.151]) by mxout4.cac.washington.edu (8.12.10+UW03.09/8.12.10+UW03.09) with ESMTP id h9Q4qsmw022481 for ; Sat, 25 Oct 2003 21:52:54 -0700 Received: from localhost (localhost [127.0.0.1]) by hymn14.u.washington.edu (8.12.10+UW03.09/8.12.10+UW03.09) with ESMTP id h9Q4qscO021990 for ; Sat, 25 Oct 2003 21:52:54 -0700 Date: Sat, 25 Oct 2003 21:52:54 -0700 (PDT) From: liaoyi(at)u.washington.edu To: chemistry(at)ccl.net Subject: cif to pdb Message-ID: Received: from [140.142.174.65] by hymn14.u.washington.edu via HTTP; Sat, 25 Oct 2003 21:52:53 PDT MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII X-Spam-Status: No, hits=1.2 required=7.0 tests=MSG_ID_ADDED_BY_MTA_2,NO_REAL_NAME,USER_AGENT_PINE version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi, I want to use crystal structure to calculate some molecular properties. Can anyone suggest a software that can convert cif file to pdb (or ent) file? Thanks Yi