Re: [Jmol-users] Save coordinates through Jmol Applet

Tue, 01 Nov 2011 04:12:24 -0700 

You can omitt pqr:: provided there are HEADER records that explicitly
mention PQR.

On Tue, Nov 1, 2011 at 3:44 AM, Martin Hediger <[email protected]> wrote:

> **
> Ok, I just checked. I'm using version 12.3.1
> all your examples work, except for the write.
> Also, I notice you dont require to load using
> load pqr::./1crn.pqr.
>
> So I can omit the "pqr::" indicator?
> I'll upgrade to 12.3.2.
>
> Thanks,
> Martin
>
>
>
>
>
> Am 01.11.11 02:07, schrieb Robert Hanson:
>
> What version are you using?
>
> #version=12.3.2
>
> # new feature: PQR write option
>
>
> $ load 1crn.pqr
> $ print {*}.partialcharge.min
> -0.91910005
> $ print {*}.partialcharge.max
> 0.8076
> $ write tt.pqr
> OK 52242 bytes C:/jmol-dev/workspace/Jmol/bobtest/tt.pqr
> $ zap
> $ load tt.pqr
> $ print {*}.partialcharge.min
> -0.91910005
> $ print {*}.partialcharge.max
> 0.8076
>
>
> $ print {*}.partialcharge.all.bin(-1,1,0.5)
> 75
> 157
> 357
> 53
>
> So I think that works.
>
>
> Bob
>
> --
> 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
>
>
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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

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