Andrew -- don't worry about the bounce. I got it. (Funny -- I hadn't realized that since I see the bounce reports anyway, anyone can send me large files by this list!)

On Sun, May 20, 2012 at 1:57 PM, <jmol-developers-bounces@lists.sourceforge.net> wrote:


---------- Forwarded message ----------
From: Andrew Long <andrew.long.3001@gmail.com>
To: jmol-developers@lists.sourceforge.net
Cc: 
Date: Sat, 19 May 2012 17:16:35 -0300
Subject: Re: [Jmol-developers] possible isosurface bug
in these cases I used...

load methylisocyanate.mol2 //or whatever file
isosurface molecular
dots



On Fri, May 18, 2012 at 6:13 PM, Robert Hanson <hansonr@stolaf.edu> wrote:
looks to me like you didn't select the sulfur atom. In one case you may have used the IGNORE keyword and in the other case not.

Please package those up as .jmol files and send them to me.

write tobob.jmol

Bob

On Fri, May 18, 2012 at 3:24 PM, Andrew Long <andrew.long.3001@gmail.com> wrote:
while messing around with isosurfaces I ran into another possible bug. 

http://imgur.com/FO8x0

http://imgur.com/GR0tE

I tried just thiocyanate and it seems to work.  I've attached the mol2 files.  Where exactly in the code is the isosurfaces calculated?

Cheers Andrew

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Robert M. Hanson
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St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
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If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900

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Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900