set loglevel 6
x = script("show minimization")
set loglevel 4
print x
write VAR x "mindata.txt"
might do it.
On Wed, Nov 30, 2011 at 2:57 PM, Spinney, Richard <
[email protected]> wrote:
> Thanks Bob and Otis,
>
> I was hoping to find a simple way to generate a mep mapped isosurface and
> was thinking that since I had already done a UFF minimization on the
> molecule all I needed was the partial atomic charges, which as I now know
> is not a default method for UFF (it does not include partial atomic charges
> by default and I have not been able to find them yet). Can I at least
> retrieve the UFF atom types? If so I can use them to assign partial charges
> from an external file.
>
> Thanks, Rick
>
> --------------------------------------
> Dr. Richard Spinney
> The Ohio State University
> Department of Chemistry
> 144 Celeste Laboratory
> 120 West 18th Ave
> Columbus, Ohio 43210
>
> email: [email protected]
>
> Phone: (614) 247 - 6847
> Fax: (614) 292 - 1685
>
>
>
>
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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
------------------------------------------------------------------------------
All the data continuously generated in your IT infrastructure
contains a definitive record of customers, application performance,
security threats, fraudulent activity, and more. Splunk takes this
data and makes sense of it. IT sense. And common sense.
http://p.sf.net/sfu/splunk-novd2d
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