From arthur@csb0.IPC.PKU.EDU.CN Wed Jan 31 02:46:59 1996 Received: from csb0.IPC.PKU.EDU.CN for arthur@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.6.10/950822.1) id CAA01479; Wed, 31 Jan 1996 02:38:25 -0500 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA00506; Wed, 31 Jan 96 15:35:17 -0800 Date: Wed, 31 Jan 1996 15:35:16 -0800 (PST) From: Arthur Wang To: CCL mailing list Subject: A good lesson for all Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, You must have been quite familiar with me and with my mail rubbish since last Friday. Now I believe the trouble is over. Please accept my deepest apologies. I have found what had happened: I posted my message to three mailing list at the same time. There is at least one e-mail address does not work in the drug.dna list. Thus one copy of my mail bounced back. But the mailserver kept its fail-and-resend procedure until the mail was three or four days old. Meanwhile, all the other netters received dozens of those mails. This is really like a careless nurse distributing drugs to her patients: The dead has been dead while the health have to continue to "enjoy" the cure. In this case, reset the mailserver or quit the mailing list does not work. Finally I contacted with our mailserver manager and we changed the settings of the mailer: "Expire time" to a very short time and "Retry time" to a very long time. It worked. It is a good lesson for both the mailserver managers and the users. More attention should be paid to prevent such things from happening again. I am very glad to see Simon's apology. It is enclosured at the end of this mail. Yours faithfully, Arthur Wang arthur@ipc.pku.edu.cn ========================================================================= From: "Simon Stevens" To: "Drug DNA Interactions List" Subject: Public Apology For Arthur Wang's Resent Message ! Dear All, Please stop flaming Arthur for his multiple messages ! The problem was due to our mailserver hanging on Friday afternoon, & looping his messages infinitely ! May I apologise to you all for this tecnical problem at our end, caused mainly by our mailserver running out of system resources. ( For the tekkies out there, this list is currently being handled on a Netware server using Mercurys' Maiser function. It seems that once the mailing list starts getting excessive, Maiser starts having problems dealing with sending mail out. Time to move the list over to a Unix+MajorDomo solution, methinks !). Sorry ! Simon Stevens. ====================================================================== = Simon Stevens, = E-Mail : = = Informatics Officer, = stevenss@sci.port.ac.uk = = Faculty Of Science, = Or stevenss@sisko.sci.port.ac.uk = = University Of Portsmouth. = Tel. No.: (01705) 842014 = ====================================================================== From nash@chem.wisc.edu Wed Jan 31 10:54:54 1996 Received: from audumla.students.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.6.10/950822.1) id KAA08016; Wed, 31 Jan 1996 10:53:49 -0500 Received: from [144.92.180.223] by audumla.students.wisc.edu; id JAA100164; 8.6.9W/42; Wed, 31 Jan 1996 09:53:46 -0600 X-Sender: jrnash@students.wisc.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 31 Jan 1996 09:53:43 -0600 To: CHEMISTRY@www.ccl.net From: nash@chem.wisc.edu (John R. Nash) Subject: Re: From one structure to another To all: I have received a number of useful responses to my query about "morphing" one structure to another. I am gathering them together and will post a summary shortly, as well as let you know how my computation worked out. To all that helped -- thanks! To all curious as to the results, they're coming! -John "Oh the internet is useless, huh Cliff Stoll?" Nash -==-John R. Nash-==-nash@chem.wisc.edu-==-UW-Madison Chem. Dept-==- --- "When in doubt, roll!" --- From chpajt@bath.ac.uk Wed Jan 31 13:24:00 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/950822.1) id NAA11496; Wed, 31 Jan 1996 13:19:30 -0500 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Wed, 31 Jan 1996 16:15:37 +0000 Date: Wed, 31 Jan 1996 16:14:58 +0000 (GMT) From: A J Turner To: chemistry@www.ccl.net Subject: M: COSMO Minimisation - answers then questions! Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I have progessed things on COSMO quite a bit - thanks to your help. I would recommend EF PREC SCFCRT=1.0e-8 DDMIN=0.0 DMAX=0.001 HESS=0 XYZ + T=100000 EF LET GNORM=0.0001 and I have had acse where this did not get the gradient right down so I added RECALC=1 Now that took a seroiusly long time - but it did it for all but one of my structures. This is a ring cation and nothing I hit it with has any chance of getting the gradient down. I was wondering if anyone had experiance with - or could explain the scient behind RSOLV= DELSC= DISEX= NSPA= Which I gleened from reading the source code. My guess is that the cosm is putting some form of discontinuity in the energy function that leaves the gradients high when the system is at a minimum W.R.T energy. This might be due to a change in the number a triangles etc. Well any help will be appreciated - and I will put any god methods back on the list. Once again cheers Alex PS - I also tried nllsq - but it got stuck as well. +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From nauss@ucmod2.che.uc.edu Wed Jan 31 16:39:02 1996 Received: from ucmod2.che.uc.edu for nauss@ucmod2.che.uc.edu by www.ccl.net (8.6.10/950822.1) id QAA15890; Wed, 31 Jan 1996 16:32:14 -0500 Received: by ucmod2.che.uc.edu (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id QAA13493; Wed, 31 Jan 1996 16:33:41 -0500 From: nauss@ucmod2.che.uc.edu (Jeffrey L. Nauss) Message-Id: <9601311632.ZM13491@ucmod2.che.uc.edu> Date: Wed, 31 Jan 1996 16:32:54 -0500 Reply-To: Jeffrey.Nauss@UC.Edu Organization: Dept. Chemistry, University of Cincinnati X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Translations using Kinemage Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii My apologies for the possibly stupid question but... How do you translate images in Kinemage? I can rotate and zoom but I want to slide the image to the center of the screen. The method does not seem to be in the on-line help or anywhere else I have looked. Thanks in advance... -- Jeff Nauss **************************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: Jeffrey.Nauss@UC.Edu * * CCCCCCC URL http://www.che.uc.edu/~nauss * ****************************************************************************