From chemistry-request@server.ccl.net Sat Sep 14 08:52:48 2002 Received: from blaviken.amu.edu.pl ([150.254.65.29]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8ECql306650 for ; Sat, 14 Sep 2002 08:52:47 -0400 Received: from localhost (localhost [127.0.0.1]) by blaviken.amu.edu.pl (Postfix) with ESMTP id 776EF3CA221 for ; Sat, 14 Sep 2002 14:52:41 +0200 (CEST) Received: from main.amu.edu.pl (main.amu.edu.pl [150.254.65.7]) by blaviken.amu.edu.pl (Postfix) with ESMTP id D58743CA1DC for ; Sat, 14 Sep 2002 14:52:40 +0200 (CEST) Received: from main.amu.edu.pl (main.amu.edu.pl [150.254.65.7]) by main.amu.edu.pl (Postfix) with ESMTP id B01B263A5 for ; Sat, 14 Sep 2002 14:52:36 +0200 (MET DST) Date: Sat, 14 Sep 2002 14:52:36 +0200 (MET DST) From: Jolanta Latosinska To: chemistry@ccl.net Subject: activation energy Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by AMaViS snapshot-20020300 Dear Netters, I am looking for the experimental value of the activation energy of the typical NH2 group. Could you help me please? Kind regards, Jolanta From chemistry-request@server.ccl.net Sat Sep 14 11:41:37 2002 Received: from postoffice.mail.cornell.edu ([132.236.56.7]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8EFfa308359 for ; Sat, 14 Sep 2002 11:41:37 -0400 Received: from cornell.edu (syr-24-58-54-71.twcny.rr.com [24.58.54.71]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id LAA14132 for ; Sat, 14 Sep 2002 11:41:37 -0400 (EDT) Message-ID: <3D8358A9.F0023052@cornell.edu> Date: Sat, 14 Sep 2002 11:41:29 -0400 From: Richard Wood Organization: Cornell University X-Mailer: Mozilla 4.5 [en]C-CCK-MCD {TLC;RETAIL} (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: CHARMM coordinates Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all I should probably know this, but how can I save the coordinates from a single step of a CHARMM dynamics trajectory? More specifically, I want to save the last frame of a 200000 step dynamics run. I have used COOR DYNA and set the begin and stop values the same as in OPEN READ UNIT 15 FILE NAME "newattestverlet24.5.dcd" COOR DYNA FIRSTU 15 NUNIT 1 BEGIN 200000 STOP 200000 This works, as it writes out a set of coordinates. But is it really the frame that I wanted? Or is there another way to do this? Thanks to all in advance. Richard From chemistry-request@server.ccl.net Sat Sep 14 17:42:15 2002 Received: from viper.abbott.com ([130.36.44.77]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8ELgF312438 for ; Sat, 14 Sep 2002 17:42:15 -0400 Received: from abtmr1.abbott.com (abtmr1.abbott.com [10.254.245.1]) by viper.abbott.com (Switch-2.1.4/Switch-2.1.0) with ESMTP id g8ELh0Q12168 for ; Sat, 14 Sep 2002 16:43:00 -0500 (CDT) Received: from abtapn55.cmis.abbott.com (localhost [127.0.0.1]) by abtmr1.abbott.com (Switch-2.0.6/Switch-2.0.6) with ESMTP id g8ELgF628564 for ; Sat, 14 Sep 2002 16:42:15 -0500 (CDT) Subject: CCL: training and prediction sets for the SCORE program To: chemistry@ccl.net Cc: james.metz@abbott.com X-Mailer: Lotus Notes Release 5.0.5 September 22, 2000 Message-ID: From: james.metz@abbott.com Date: Sat, 14 Sep 2002 16:41:34 -0500 X-MIMETrack: Serialize by Router on ABTAPN55/ESVR/ABBOTT(Release 5.0.5 |September 22, 2000) at 09/14/2002 04:38:23 PM MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii CCL, I would like to obtain a copy of the training and prediction sets used with the SCORE program (Wang, R. et al. J. Mol Model 4 (1998) 379). Does anyone have copies of the tar files that originally came with the software that they would be willing to send me? Thank you, Jim Metz James T. Metz, Ph.D. Research Investigator Chemist GPRD R46Y AP10/2 Abbott Laboratories 100 Abbott Park Road Abbott Park, IL 60064-6100 Office (847) 936 - 0441 FAX (847) 935 - 0548 james.metz@abbott.com