From nila@solidmr.kun.nl Fri Nov 1 05:18:41 1996 Received: from wn1.sci.kun.nl for nila@solidmr.kun.nl by www.ccl.net (8.8.2/950822.1) id EAA20187; Fri, 1 Nov 1996 04:49:28 -0500 (EST) Received: from bloch.solidmr.kun.nl by wn1.sci.kun.nl via bloch.solidmr.kun.nl [131.174.41.1] with SMTP for id KAA06265 (8.7.6/3.11); Fri, 1 Nov 1996 10:49:21 +0100 (MET) Received: from stern.solidmr.kun.nl by bloch.solidmr.kun.nl (SMI-8.6/SMI-SVR4) id KAA08355; Fri, 1 Nov 1996 10:49:20 +0100 Received: by stern.solidmr.kun.nl (SMI-8.6/SMI-SVR4) id KAA11098; Fri, 1 Nov 1996 10:49:19 +0100 Date: Fri, 1 Nov 1996 10:49:19 +0100 From: nila@solidmr.kun.nl (Niels van der Laag) Message-Id: <199611010949.KAA11098@stern.solidmr.kun.nl> To: chemistry@www.ccl.net Subject: Summary: algorithm for eigenvalues X-Sun-Charset: US-ASCII Dear CCL-ers, Last week I posted a question about eigenvalaues of a large banded hermitian matrices. I got several responses which I summarized here below. The best way to do this is to use the Householder reduction and after that an QR method. With all the answers I recieved,I will try to modify the algorithm so it would fit strictly to my problem. For theoretical explenation: Wilkinson, "The Algebraic Eigenvalue Problem", Clarendon Press, Oxford (1965) (there should be a newer edition, but I didn't find it in our library) Press et. al., Numerical recipes in C, Cambridge University Press", Cambridge (1992) (it's now also on the web: http://cftata2.harvard.edu/nr) Burden and Faires, "Numerical Analysis", PWS Publishing Company, Boston (5th ed., 1993) (This is a , IMHO, good introductionary book in numerical analysis, It could be used in such a course for computational chemists.) Wilkinson and Reinsch, "Handbook for Automatic Computation, Vol. II Linear Algebra", Springer-Verlag, Berlin (1971) Many have already implemented the algorithms. They are stored in several packages. Here are some: LAPACK: http://www.netlib.org/lapack EISPACK: http://www.netlib.org/eispack ARPACK: http://www.caam.rice.edu/~kristyn/parpack_home.html Thanks to all who responded, Niels +----------------------------------------------------------+ | Niels J. van der Laag | | Student Computational Chemistry | | Dept. of Physical Chemistry (Solid State NMR) | | University of Nijmegen | | Toernooiveld 1, NL-6525 ED Nijmegen, Netherlands | | phone: ++31-24-3653112 email: nila@solidmr.kun.nl | | nielsl@sci.kun.nl | +----------------------------------------------------------+ From cdac.ernet.in!gadre@parcom.ernet.in Fri Nov 1 13:18:04 1996 Received: from sangam.ncst.ernet.in for cdac.ernet.in!gadre@parcom.ernet.in by www.ccl.net (8.8.2/950822.1) id NAA23102; Fri, 1 Nov 1996 13:04:07 -0500 (EST) Received: (from root@localhost) by sangam.ncst.ernet.in (8.7.5) id XAA16345 for CHEMISTRY@www.ccl.net; Fri, 1 Nov 1996 23:38:04 +0530 (GMT+05:30) >Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA23598; Fri, 1 Nov 96 19:09:38+050 Received: from parcom by sangam.ncst.ernet.in; Fri, 1 Nov 1996 23:38 GMT Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA23598; Fri, 1 Nov 96 19:09:38+050 Received: by parcom.cdac.ernet.in (4.1/SMI-4.1) id AA21735; Fri Nov 1 18:47:09 1996 (GMT + 0530) Date: Fri Nov 1 18:47:09 1996 (GMT + 0530) From: gadre@cdac.ernet.in Message-Id: <9611011317.AA21735@parcom.cdac.ernet.in> To: CHEMISTRY@www.ccl.net Content-Type: text Status: RO Dear Sirs : This is an often discussed problem. However, I have found no clearcut simple and convincing answer. 1. Why and how do the paraffins pack? It is known that they form "pencil bundles". What is the driving force? 2. The MP's of an (2n+1) hydrocarbon is generally less than that of a (2n) one. Any simple explanation? Thanks a lot.............................Shridhar Gadre November 1, 1996. From ccl@www.ccl.net Fri Nov 1 17:18:10 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.2/950822.1) id QAA24140; Fri, 1 Nov 1996 16:20:46 -0500 (EST) Received: from tlon.unq.edu.ar for seba@tlon.unq.edu.ar by bedrock.ccl.net (8.8.2/950822.1) id QAA25574; Fri, 1 Nov 1996 16:19:49 -0500 (EST) Received: from pent1.unlp.edu.ar (pent1.unq.edu.ar [170.210.73.72]) by tlon.unq.edu.ar (8.8.0/8.6.10) with SMTP id SAA04274 for ; Fri, 1 Nov 1996 18:21:14 -0300 Date: Fri, 1 Nov 1996 18:21:14 -0300 Message-Id: <199611012121.SAA04274@tlon.unq.edu.ar> X-Sender: seba@tlon.unq.edu.ar X-Mailer: Windows Eudora Versión 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@ccl.net From: seba@unq.edu.ar (sebastian fernandez) Subject: protonation using MD Hi: Does anybody know how can I study a protonation reaction using Molecular Dynamic or Quantum Mechanic/Molecular Mechanic mixed model? 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