Re: [AMBER] problem with hist command in cpptraj in AmberTools15

From: Osman, Roman <roman.osman.mssm.edu>
Date: Tue, 8 Dec 2015 21:22:19 +0000

Hi Dan,

Thanks, it all works now.
Perhaps the manual needs an update.

Rami

On Dec 8, 2015, at 4:00 PM, Daniel Roe <daniel.r.roe.gmail.com<mailto:daniel.r.roe.gmail.com>> wrote:

Hi,

What happens if you remove the commas from your input?

-Dan

On Tue, Dec 8, 2015 at 1:59 PM, Osman, Roman <roman.osman.mssm.edu<mailto:roman.osman.mssm.edu>> wrote:
Hello,

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><mailto:roman.osman.mssm.edu>



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Daniel R. Roe, PhD
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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 - 13:30:06 PST
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