From chemistry-request@server.ccl.net Sun Mar 17 07:13:41 2002 Received: from c2bapps9 ([193.113.154.18]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g2HCDep03409 for ; Sun, 17 Mar 2002 07:13:41 -0500 Received: from patriot (actually host host213-122-80-67.in-addr.btopenworld.com) by c2bapps9 with SMTP-CUST (XT-PP); Sun, 17 Mar 2002 12:13:29 +0000 From: "Roma Oakes" To: "ccl" Subject: *.xyz files Date: Sun, 17 Mar 2002 12:13:32 -0000 Message-ID: MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0000_01C1CDAD.279866A0" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_0000_01C1CDAD.279866A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Dear CCL I have been trying to put some *.xyz on my web site. they are supposed to show vibrational motion in molecules using the chime plugin. although pdb files work perfectly ,there is always an error reported when I try to look at the vibrations online. they work perfectly well on my local machine though. I sent one of the file + the chime script to a friend to see if she could get it to work via her isp but it didn't. Am I missing something obvious? Can someone help me to get these files to work? I've attached a simple xyz file to this message and the script that I've been using is:
I hope that someone can explain what I need to do. thanks in advance Roma Roma E. Oakes Postgraduate Student School of Chemistry The Queen's University of Belfast David Keir Building Stranmillis Rd Belfast BT9 5AG Tel: (+)44 (0)28 91821021 Email: r.oakes@qub.ac.uk ------=_NextPart_000_0000_01C1CDAD.279866A0 Content-Type: chemical/x-xyz; name="co2bend.xyz" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="co2bend.xyz" 3 Energy: -188.581 Freq: 640.075 C 0.616000 -0.063000 0.000000 1.760000 -0.180000 0.000000 O -0.231000 0.021000 1.169167 -0.660000 0.060000 0.000000 O -0.231000 0.021000 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C 0.607599 -0.062141 0.000000 1.760000 -0.180000 0.000000 O -0.227849 0.020714 1.169167 -0.660000 0.060000 0.000000 O -0.227849 0.020714 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C 0.582623 -0.059586 0.000000 1.760000 -0.180000 0.000000 O -0.218484 0.019862 1.169167 -0.660000 0.060000 0.000000 O -0.218484 0.019862 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C 0.541756 -0.055407 0.000000 1.760000 -0.180000 0.000000 O -0.203158 0.018469 1.169167 -0.660000 0.060000 0.000000 O -0.203158 0.018469 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C 0.486111 -0.049716 0.000000 1.760000 -0.180000 0.000000 O -0.182291 0.016572 1.169167 -0.660000 0.060000 0.000000 O -0.182291 0.016572 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C 0.417205 -0.042669 0.000000 1.760000 -0.180000 0.000000 O -0.156452 0.014223 1.169167 -0.660000 0.060000 0.000000 O -0.156452 0.014223 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C 0.336920 -0.034458 0.000000 1.760000 -0.180000 0.000000 O -0.126345 0.011486 1.169167 -0.660000 0.060000 0.000000 O -0.126345 0.011486 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C 0.247444 -0.025307 0.000000 1.760000 -0.180000 0.000000 O -0.092792 0.008436 1.169167 -0.660000 0.060000 0.000000 O -0.092792 0.008436 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C 0.151219 -0.015466 0.000000 1.760000 -0.180000 0.000000 O -0.056707 0.005155 1.169167 -0.660000 0.060000 0.000000 O -0.056707 0.005155 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C 0.050869 -0.005202 0.000000 1.760000 -0.180000 0.000000 O -0.019076 0.001734 1.169167 -0.660000 0.060000 0.000000 O -0.019076 0.001734 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.050869 0.005202 0.000000 1.760000 -0.180000 0.000000 O 0.019076 -0.001734 1.169167 -0.660000 0.060000 0.000000 O 0.019076 -0.001734 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.151219 0.015466 0.000000 1.760000 -0.180000 0.000000 O 0.056707 -0.005155 1.169167 -0.660000 0.060000 0.000000 O 0.056707 -0.005155 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.247444 0.025307 0.000000 1.760000 -0.180000 0.000000 O 0.092792 -0.008436 1.169167 -0.660000 0.060000 0.000000 O 0.092792 -0.008436 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.336920 0.034458 0.000000 1.760000 -0.180000 0.000000 O 0.126345 -0.011486 1.169167 -0.660000 0.060000 0.000000 O 0.126345 -0.011486 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.417205 0.042669 0.000000 1.760000 -0.180000 0.000000 O 0.156452 -0.014223 1.169167 -0.660000 0.060000 0.000000 O 0.156452 -0.014223 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.486111 0.049716 0.000000 1.760000 -0.180000 0.000000 O 0.182291 -0.016572 1.169167 -0.660000 0.060000 0.000000 O 0.182291 -0.016572 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.541756 0.055407 0.000000 1.760000 -0.180000 0.000000 O 0.203158 -0.018469 1.169167 -0.660000 0.060000 0.000000 O 0.203158 -0.018469 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.582623 0.059586 0.000000 1.760000 -0.180000 0.000000 O 0.218484 -0.019862 1.169167 -0.660000 0.060000 0.000000 O 0.218484 -0.019862 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.607599 0.062141 0.000000 1.760000 -0.180000 0.000000 O 0.227849 -0.020714 1.169167 -0.660000 0.060000 0.000000 O 0.227849 -0.020714 -1.169167 -0.660000 0.060000 0.000000 3 Energy: -188.580940 Freq: 640.075300 C -0.616000 0.063000 0.000000 1.760000 -0.180000 0.000000 O 0.231000 -0.021000 1.169167 -0.660000 0.060000 0.000000 O 0.231000 -0.021000 -1.169167 -0.660000 0.060000 0.000000 ------=_NextPart_000_0000_01C1CDAD.279866A0--