From chemistry-request@server.ccl.net Mon Aug 19 09:04:24 2002 Received: from smtp1.dti.ne.jp ([202.216.228.36]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7JD4NI26701 for ; Mon, 19 Aug 2002 09:04:23 -0400 Received: from b159504364 (PPP258.fukuoka-ip.dti.ne.jp [211.132.93.8]) by smtp1.dti.ne.jp (3.07) with SMTP id g7JD4IMb021237 for ; Mon, 19 Aug 2002 22:04:22 +0900 (JST) Message-ID: <029601c24780$d8b4aaa0$085d84d3@b159504364> From: "Telkuni" To: Subject: Gaussian98W's AMBER input Date: Mon, 19 Aug 2002 22:03:43 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Hello CCLers, I'm a novice user of molecular mechanics(MM) and planning to do Base-Pair's MM calculation with Gaussian98W's AMBER function. However, there is a guidance of Gaussian's AMBER on the G98 user's reference(page122), it is too short to make actual input. Maybe, I think, when one want to do AMBER calculation on a molecule, he must search and apply the molecule's peculiar atomic parameters such as Fig-5 of "W.D.Cornell et.al, J. Am. Chem. Soc. 117, p5179 (1995)". (on RNA, it's Fig-6.) Is above correct? And, must one search and apply the each atomic parameters even a small molecule? (for example, even though CH3OH ?, where is its parameters?) Any replies I will appreciate and make the summary. Thank you. ------------------------------------------------ Telkuni Tsuru Kyushyu Electronic Technology and Research telkuni@venus.dti.ne.jp ------------------------------------------------ From chemistry-request@server.ccl.net Mon Aug 19 20:25:21 2002 Received: from soul.helsinki.fi ([128.214.3.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7K0PCI24919 for ; Mon, 19 Aug 2002 20:25:20 -0400 Received: from localhost (mpjohans@localhost) by soul.helsinki.fi (8.9.3/8.9.3) with ESMTP id VAA06028 for ; Mon, 19 Aug 2002 21:03:32 +0300 (EET DST) X-Authentication-Warning: soul.helsinki.fi: mpjohans owned process doing -bs Date: Mon, 19 Aug 2002 21:03:32 +0300 (EET DST) From: Mikael Johansson X-Sender: To: Subject: Origins of "meta-GGA" In-Reply-To: <200208171428.KAA92408@ilion.bio.sunysb.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello All! Which might be the first reference to the term "meta-GGA", meta-generalised gradient approximation? The earliest reference I managed to dig up was: J.P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82 (1999) 2544-2547. Somehow I imagine reading between the lines that they coin the meta-GGA term, am I right? Have a nice day, Mikael J. http://www.helsinki.fi/~mpjohans/