From chemistry-request@www.ccl.net Sat Sep 5 04:01:12 1998 Received: from romeo.ic.ac.uk (romeo.ic.ac.uk [155.198.5.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA15537 Sat, 5 Sep 1998 04:01:07 -0400 (EDT) Received: from oban.cc.ic.ac.uk [155.198.5.28] by romeo.ic.ac.uk with smtp (Exim 1.62 #1) id 0zFDHG-0006Ve-00; Sat, 5 Sep 1998 09:00:58 +0100 Received: from sg1.cc.ic.ac.uk ([155.198.63.8] helo=cscmgb.cc.ic.ac.uk) by oban.cc.ic.ac.uk with esmtp (Exim 1.90 #1) for CHEMISTRY@www.ccl.net id 0zFDH9-0004ck-00; Sat, 5 Sep 1998 09:00:51 +0100 Received: from [155.198.8.5] by cscmgb.cc.ic.ac.uk (980427.SGI.8.8.8/4.0) id JAA06130; Sat, 5 Sep 1998 09:00:43 +0100 (bst) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Sender: rzepa@155.198.63.8 Message-Id: In-Reply-To: Date: Sat, 5 Sep 1998 09:06:44 +0100 To: CHEMISTRY@www.ccl.net From: "Rzepa, Henry" Subject: Re: Surge in Sales for the Macintosh. MacGAMESS To that I would add that Mac implementations such as http://www.msg.ameslab.gov/GAMESS/dist.mac.shtml run fine on G3 systems. Geometry optimisation of eg 30 heavy atom systems at eg 4-31G levels can be done in about 30 hours, probably less if the system is given lots of memory (> 256 Mbyte). The 3D rendering is helped by the new Graphics accelerators on the Mac (which are getting faster all the time, ie the RAGE Pro chip on the latest systems) We use the program heavily for undrgraduate teaching. One should note however that it does not support DFT methods, but it does lots of other excellent things, and I heartily recommend it. Not tried it yet on an iMac, but I am sure it would fly!! Henry Rzepa. +44 171 594 5774 (Office) +44 171 594 5804 (Fax) http://www.ch.ic.ac.uk/rzepa/ From chemistry-request@www.ccl.net Sat Sep 5 11:34:14 1998 Received: from sumh1.rdg.ac.uk (pp@sumh1.rdg.ac.uk [134.225.16.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA16221 Sat, 5 Sep 1998 11:34:13 -0400 (EDT) Received: from rubens by sumh1.rdg.ac.uk; Sat, 5 Sep 1998 16:34:13 +0100 Sender: ssr97lrc@reading.ac.uk Message-ID: <35F15B08.41C6@rdg.ac.uk> Date: Sat, 05 Sep 1998 16:38:48 +0100 From: "L.R.Cooper" Organization: pedal X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: gromos96 users Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit dear cclers, anyone out there using gromos96 to model post-translational modifications of proteins? any help is appreciated, answers will be summarized and re-posted. -- best regards lee ================================================== \Mr. Lee R. Cooper Bsc(Hons), Dept. of Comp. Sci., \ \University of Reading, Whiteknights PoBox 225, \ \Reading, Berkshire. RG6 6AY (UK) Fax 0118 975 1994\ \Tel +44 (0)118 987 5123 x7645 (0915-1700) \ \Tel +44 (0)118 931 8188 x7817 (1900-2300) \ \ http://www.pedal.cs.rdg.ac.uk/~ssr97lrc/ \ ================================================== From chemistry-request@www.ccl.net Sat Sep 5 11:43:08 1998 Received: from maria.ivic.ve (evaldera@maria.ivic.ve [150.186.8.27]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA16241 Sat, 5 Sep 1998 11:43:07 -0400 (EDT) Received: from localhost (evaldera@localhost) by maria.ivic.ve (8.8.7/8.8.7) with SMTP id LAA03859 for ; Sat, 5 Sep 1998 11:42:53 GMT Date: Sat, 5 Sep 1998 11:42:53 +0000 (GMT) From: Elmer Valderrama Reply-To: Elmer Valderrama To: chemistry@www.ccl.net Subject: Re: CCL:Multideterminantal DFT In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Our viewpoint on this subject (as expressed in JCP, 106, 9227 (1997) and in a forthcoming work on Be isolectronic series) is that more than a mere advantage in computational accuracy, the use of MultiConfigurational DFT (MC-DFT) provides a novel, general model valid for any system. Here it is of paramount importance to have a criterium to decide *when* to use MC-DFT or simply to stay with a KS determinant. This decision of course is related with (determined by) the amount of the nondynamical correlation component present in the system being studied. These criteria already exist, see e.g. Cioslowski, J. Phys. Rev A, 43(3), 1223 (1991), extended in the above cited works. It may also happen that at the end the criterium is a constraint not-yet imposed (by current theories) on the wave function, which makes this problem go to the realm of philosophy and/or (creative) speculation. Regards Elmer