[AMBER] problem with hist command in cpptraj in AmberTools15

From: Osman, Roman <roman.osman.mssm.edu>
Date: Tue, 8 Dec 2015 20:59:46 +0000


I wanted to report that there is probably a problem with the hist command in cpptraj of AmberTools15

when I issue the following command:

distance dr1 .6069 .751 out restraint.dat
hist dr1, min 11.0, max 14.0, step 0.1, bins 30 out hist_dr.agr

cpptraj produces the file restraint.dat but stops with the following message (and does not produce the histogram):

 [distance dr1 .6069 .751 out restraint.dat]
    DISTANCE: .6069 to .751, center of mass.
  [hist dr1, min 11.0, max 14.0, step 0.1, bins 30 out hist_dr.agr]
Warning: Data set 'min' not found.

If I run it with AmberTools14 all works fine I get a correct histogram (I checked with another program).

 Thanks for your help,

Roman Osman
Department of Structural and Chemical Biology
Mount Sinai School of Medicine
New York, NY 10029
Tel: 212-659-8627
Fax: 212-849-2456
e-mail: roman.osman.mssm.edu<mailto:roman.osman.mssm.edu>

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Received on Tue Dec 08 2015 - 13:30:03 PST
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