From chemistry-request@ccl.net Thu Jan 1 21:12:28 2004 Received: from mail.ccnu.edu.cn ([202.114.32.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i022BoTC025724 for ; Thu, 1 Jan 2004 21:11:54 -0500 Received: (eyou send program); Fri, 02 Jan 2004 10:11:45 +0800 Message-ID: <273009505.23065{at}mail.ccnu.edu.cn> Received: from 202.114.34.252 by 202.114.32.3 with HTTP; Fri, 02 Jan 2004 10:11:45 +0800 X-WebMAIL-MUA: [202.114.34.252] From: "" To: CHEMISTRY{at}ccl.net Date: Fri, 02 Jan 2004 10:11:45 +0800 Reply-To: "" Subject: ONIOM question? Content-Type: text/plain X-Spam-Status: No, hits=5.2 required=7.0 tests=DEAR_SOMETHING,MSG_ID_ADDED_BY_MTA_2,NO_REAL_NAME, RCVD_IN_RFCI version=2.55 X-Spam-Level: ***** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear sir, I am doing ONIOM calculation for an enzyme-ligand system including about 5100 atoms. Is it possible to do this calculation with ONIOM method in G03 program? When I try to do it, I got the following error information in the end of output file: -------------------------------------------------------------- I= 2535 IAn= 7 Valence= 4. JB= 1 J= 2536 IAn= 6 IBT= 1 Dist= 1.43D+00 JB= 2 J= 2540 IAn= 6 IBT= 1 Dist= 1.40D+00 JB= 3 J= 2544 IAn= 6 IBT= 1 Dist= 1.44D+00 JB= 4 J= 2532 IAn= 6 IBT= 1 Dist= 1.51D+00 Include all MM classes Bondstretch undefined between atoms 151 159 Bondstretch undefined between atoms 170 178 Bondstretch undefined between atoms 1031 1032 Bondstretch undefined between atoms 1032 1033 Bondstretch undefined between atoms 1267 1275 Bondstretch undefined between atoms 1479 1487 Bondstretch undefined between atoms 2020 2026 Angle bend undefined between atoms 150 151 159 Angle bend undefined between atoms 152 151 159 Angle bend undefined between atoms 169 170 178 Angle bend undefined between atoms 171 170 178 Angle bend undefined between atoms 1031 1032 1033 MM function not complete Error termination via Lnk1e in /usr/local/g03/l120.exe at Thu Jan 1 05:54:13 2004. Job cpu time: 0 days 6 hours 59 minutes 11.2 seconds. File lengths (MBytes): RWF= 731 Int= 0 D2E= 0 Chk= 93 Scr= 1 ---------------------------------------------------------- In fact, I have define those parameter in input files for G03. I found the following content in the beginning part of output file to confirm it: ----------------------------------------------------------------------- Read MM parameter file: Define 1.500 1 Include all MM classes MMInit generated parameter data with length LenPar=966946. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ----------------------------------------------------------------------------- Could you please tell me what's wrong with it? Thank you!