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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