Dear Bob,
The following is in a fresh start of 12.0.31:
$ load 1a4f.pdb
$ cartoon only
$ color chain
$ compare {:a} {:b} subset {*.ca} rotate translate
RMSD 8.78 --> 2.32 Angstroms
$ zap
$ load 1a4f.pdb
$ load append 1a4f.pdb
2 models
$ cartoon only
$ color chain
$ compare {2.1} {1.1} subset {*.ca} rotate translate
RMSD 0.0 --> 0.0 Angstroms
$
The following is in 12.2.25:
FIRST TRY:
$ load 1a4f.pdb
OXYGEN TRANSPORT 29-JAN-98 1A4F
BAR-HEADED GOOSE HEMOGLOBIN (OXY FORM)
$ cartoon only
$ color chain
$ compare {:a} {:b} subset {*.ca} rotate translate
script ERROR: invalid argument
----
compare { *:a } { *:b } << subset { *.ca } rotate translate
$
SECOND TRY (after closing and re-starting Jmol):
$ load 1a4f.pdb
OXYGEN TRANSPORT 29-JAN-98 1A4F
BAR-HEADED GOOSE HEMOGLOBIN (OXY FORM)
$ load append 1a4f.pdb
2 models
$ frame all
$ cartoon only
$ color chain
$ compare {2.1} {1.1} subset {*.ca} rotate translate
script ERROR: invalid argument
----
compare { 2.1 } { 1.1 } << subset { *.ca } rotate translate
$
-Eric
At 5/20/12, Robert Hanson wrote:
>what in the world happened to your version, Eric?
>
>Try that same thing at
><http://chemapps.stolaf.edu/jmol/docs/examples-12/simple.htm>http://chemapps.stolaf.edu/jmol/docs/examples-12/simple.htm
>
>and see if there's the same problem. You can drag/drop PDB or JMOL
>files into that if you want.
>
>On Sun, May 20, 2012 at 8:48 PM, Eric Martz
><<mailto:[email protected]>[email protected]> wrote:
>Dear Bob,
>
>I cannot get compare to work in 12.3.25 or 12.2.25.
>Compare works in 12.0.31, but then I cannot write out the aligned PDB result!
>
>
>script ERROR: invalid argument
>----line 19 command 20 of something.spt:
> compare { 2.1 } { 1.1 } << subset { *.ca } rotate translate
>----
>
>Thanks, -Eric
>
>
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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>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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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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