From chemistry-request@server.ccl.net Fri Nov 29 05:15:13 2002 Received: from typhoeus.chem.york.ac.uk ([144.32.72.225]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gATAFCi08727 for ; Fri, 29 Nov 2002 05:15:13 -0500 Received: from ysbl.york.ac.uk (rasher [144.32.20.17]) by typhoeus.chem.york.ac.uk (8.11.6+Sun/8.11.6) with ESMTP id gATAF9113578 for ; Fri, 29 Nov 2002 10:15:10 GMT Sender: greaves@ysbl.york.ac.uk Message-ID: <3DE73D2E.D10F3EC@ysbl.york.ac.uk> Date: Fri, 29 Nov 2002 10:10:54 +0000 From: Richard Greaves Reply-To: greaves@ysbl.york.ac.uk Organization: York Structural Biology Laboratory X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Compiling GAMESS on a SUN Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL, do you have any experience of compiling GAMESS on a SUN? I used to compile GAMESS on our SUNs using Forte v6 fortran compiler and cc for the c module zunix.c We have just upgraded to forte v7 compilers and our new versions will not compile GAMESS because there are too many errors in the code ( according to the compiler ). I am compiling the May 1997 version of GAMESS. Would a more recent GAMESS overcome these problems? Regards, Richard Greaves. From chemistry-request@server.ccl.net Fri Nov 29 05:17:48 2002 Received: from typhoeus.chem.york.ac.uk ([144.32.72.225]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gATAHmi08819 for ; Fri, 29 Nov 2002 05:17:48 -0500 Received: from ysbl.york.ac.uk (rasher [144.32.20.17]) by typhoeus.chem.york.ac.uk (8.11.6+Sun/8.11.6) with ESMTP id gATAHn113995 for ; Fri, 29 Nov 2002 10:17:49 GMT Sender: greaves@ysbl.york.ac.uk Message-ID: <3DE73E19.7A8B3FB7@ysbl.york.ac.uk> Date: Fri, 29 Nov 2002 10:14:49 +0000 From: Richard Greaves Reply-To: greaves@ysbl.york.ac.uk Organization: York Structural Biology Laboratory X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: problems with UHBD Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL, I am trying to run UHBD on a large system - an insulin hexamer which has twelve protein chains. My calculations startup, but output a Fortran error message about I/O to a file called tempor.pdb. The calculation does not fail despite this, but when I check the list of titratable sites used in the calculation the termini of the eleventh and twelfth chains are not included in the list. Can I trust the results that I finally achieve? If not, what can I do to get round this problem? Regards, Richard Greaves. From chemistry-request@server.ccl.net Fri Nov 29 08:37:45 2002 Received: from hamlin.cc.boun.edu.tr ([193.140.192.230]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gATDbhi11995 for ; Fri, 29 Nov 2002 08:37:44 -0500 Received: by hamlin.cc.boun.edu.tr (Postfix, from userid 2752) id 1CD312578; Fri, 29 Nov 2002 15:35:04 +0200 (EET) Received: from localhost (localhost [127.0.0.1]) by hamlin.cc.boun.edu.tr (Postfix) with ESMTP id 0D8AD1C13 for ; Fri, 29 Nov 2002 15:35:04 +0200 (EET) Date: Fri, 29 Nov 2002 15:35:03 +0200 (EET) From: Hakan Gunaydin X-Sender: gunaydin@hamlin.cc.boun.edu.tr To: CHEMISTRY@ccl.net Subject: how to calculate hindered rotation in g98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All; I would like to calculate hindered rotation with g98 and in the input line i have writen freq=hindrot. But unfortunately the run terminated with an error of "problem with degrees of freedom" for one calculation and for another one "floating number divided by zero". Could you please tell me how to calculate the hindered rotation with g98? If possible, I would be pleased to receive an input example. Best Regards; ----------------------------------------- Hakan Gunaydin Research Assistant ----------------------------------------- Bogazici University Chemistry Department North Campus 80815 Bebek Istanbul TURKEY ----------------------------------------- Tel: +90 212 3581540-2379 Fax: +90 212 2872467 -----------------------------------------