I can't reproduce this behavior. What version of cpptraj are you using?
-Dan
On Mon, Apr 11, 2016 at 5:28 AM, Dhananjay Joshi (達南杰)
<d00b46022.ntu.edu.tw> wrote:
> Dear all,
>
> I am trying to extract pdb file from the .mdcrd files using following cpptraj script.
>
> trajin 1ns.mdcrd 1 last 100
> autoimage
> strip :WAT,Cl-,Na+
> trajout frame pdb multi
>
> As I have total of 500 frames in 1ns.mdcrd, I got 5 pdb files, namely frame.1, frame.2....frame.5
> Till this point everything is ok.
>
> I want box dimension to be in the first line of each pdb.
> For example, in frame.1, I could see it in the first line.
>
> $ head -1 frame.1
> CRYST1 111.928 77.095 77.258 90.00 90.00 90.00 P 1 1
>
> However, this is not the case with frame.2, frame.3, frame.4, frame.5
>
> $ head -1 frame.2
> ATOM 1 N ALA 1 41.521 42.596 53.469 1.00 0.00
>
> Is there any way to print box dimension in first line of each desired frame in pdb format ?
> Or am I missing anything here ?
>
> Thanking you in advance
>
> -- Joshi
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
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 Mon Apr 11 2016 - 10:00:05 PDT
