OK, so this is just a file that indicates partial charge, mostly. You could
write a little Jmol script that would map those charges onto a surface.
Something like the following:
Var fileData =
load("xxx.cos").split("SIGMA")[2].split("SEGMENT")[1].trim().lines
Var nLines = fileData.length
for (Var i = 1; i <= nLines; i++) {
{atomno=i}.property_sigma = 0.0 + (fileData[i])[88][0]
}
isosurface molecular map property_sigma translucent
Is that the idea?
Bob
On Thu, Feb 17, 2011 at 6:52 PM, Eduardo Oliveira <eduardo...@gmail.com>wrote:
> Hi Robert,
>
> I attached an example to this message. I would like to create a colored
> surface in Jmol using x,y,z coordinates along with the SIGMA data. If there
> is something unclear about the data, just ask me.
>
>
> ------------------------------------------------------------------------------
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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
------------------------------------------------------------------------------
The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE:
Pinpoint memory and threading errors before they happen.
Find and fix more than 250 security defects in the development cycle.
Locate bottlenecks in serial and parallel code that limit performance.
http://p.sf.net/sfu/intel-dev2devfeb
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