Thanks, Angel and Bob. Maybe thats the problem why I cant happen to write in PQR format.
Martin Am 01.11.11 12:12, schrieb Robert Hanson:
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] <mailto:[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. HansonProfessor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 <tel: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 ------------------------------------------------------------------------------ RSA® Conference 2012 Save$700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Jmol-users mailing list [email protected] <mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/jmol-users------------------------------------------------------------------------------ RSA® Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Jmol-users mailing list [email protected] <mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/jmol-users -- 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 ------------------------------------------------------------------------------ RSA® Conference 2012 Save$700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
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