Re: [AMBER] principal axes error using cpptraj

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Wed, 4 Jun 2014 07:05:24 -0600

Hi,

On Wednesday, June 4, 2014, Asmita Gupta <asmita4des.gmail.com> wrote:

> ========
> [vector u1_h1 principal x out pa1_h1.dat :1-35.CA]
> VECTOR: Type Principal X, mask [:1-35.CA], output to pa1_h1.dat
> [vector u2_h1 principal y out pa2_h1.dat :1-35.CA ]
> VECTOR: Type Principal Y, mask [:1-35.CA], output to pa2_h1.dat
> [vector u3_h1 principal z out pa3_h1.dat :1-35.CA]
> VECTOR: Type Principal Z, mask [:1-35.CA], output to pa3_h1.dat
> [vector u1_h1 principal x out pa1_h2.dat :38-69.CA]
>
> Warning: DataSet u1_h1:-1 already present.
> Error: Could not initialize action [vector]


This is a relatively straightforward error message. You are naming two
different 'vector' actions u1_h1 (the first and last one). Name one of them
something else. Hope this helps,

-Dan


> ===============================
>
>
> Any suggestions as to what's going wrong here?
>
> Thanks
>
> Asmita
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-- 
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Jun 04 2014 - 06:30:03 PDT
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