From owner-chemistry@ccl.net Sun Aug 28 03:27:22 2005 From: "CCL" To: CCL Subject: CCL: tinker maximum allowed vibrations Message-Id: <-29026-050827191959-1096-hrkl3wo+uWKlJqfCv20ZGw(-)server.ccl.net> X-Original-From: Jose Gascon Content-Type: multipart/alternative; boundary="------------080808080108090801060409" Date: Sat, 27 Aug 2005 18:34:14 -0400 MIME-Version: 1.0 Sent to CCL by: Jose Gascon [jose.gascon(-)yale.edu] --------------080808080108090801060409 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear CCL users, I have been trying to change the maximum allowed vibrations in the program TINKER by modifying the variable maxvib=1000 in "sizes.i". If I change maxvib to be 1001, the program compiles fine, by I get a segmentation fault when I run the program "vibrate". It doesn't help to change maxhess=maxvib**2. Does anyone know how to change the maximum allowed vibrations, successfully? Any help will be greatly appreciated. Jose A. Gascon Postdoctoral Associate, Chemistry Department Yale University. jose.gascon at yale.edu --------------080808080108090801060409 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL users,
I have been trying to change the maximum allowed vibrations in the program TINKER
by modifying the variable maxvib=1000 in "sizes.i".
If I change maxvib to be 1001, the program compiles fine, by I get a segmentation
fault when I run the program "vibrate". It doesn't help to change maxhess=maxvib**2.
Does anyone know how to change the maximum allowed vibrations, successfully?
Any help will be greatly appreciated.

Jose A. Gascon
Postdoctoral Associate,
Chemistry Department
Yale University.
jose.gascon at yale.edu
--------------080808080108090801060409-- From owner-chemistry@ccl.net Sun Aug 28 06:59:39 2005 From: "CCL" To: CCL Subject: CCL: Out of the office, RE: CCL: tinker maximum allowed vibrations Message-Id: <-29027-050828055710-32236-hrkl3wo+uWKlJqfCv20ZGw*o*server.ccl.net> X-Original-From: Bjoern Loeprecht Date: Sun, 28 Aug 2005 03:26:50 -0500 Sent to CCL by: Bjoern Loeprecht [loeprech*o*tripos.com] Dear Tripos Customer, I will be out of office till August-29-2005. Please send your email again to desupport*o*tripos.com In case you did that please disregard this email. Sorry for this inconvenience. Best regards, Dr. Bjoern Loeprecht Application Scientist _________________________________________________________ Tripos GmbH * Martin-Kollar-Strasse 17 * D-81829 Muenchen Tel: +49-89-451030-0 * Fax: +49-(0)89-451030-0 Email: desupport*o*tripos.com * Web: http://www.tripos.com