Working fine after upgrade !!
Thanks a lot
-- Joshi
________________________________________
From: Daniel Roe [daniel.r.roe.gmail.com]
Sent: Tuesday, April 12, 2016 10:44
To: AMBER Mailing List
Subject: Re: [AMBER] Box dimensions
Version 14.17 is pretty old at this point. Try upgrading to at least the
AmberTools 15 version.
-Dan
On Monday, April 11, 2016, Dhananjay Joshi (達南杰) <d00b46022.ntu.edu.tw>
wrote:
>
> I am using CPPTRAJ: Version V14.17
>
>
> ________________________________________
> From: Daniel Roe [daniel.r.roe.gmail.com <javascript:;>]
> Sent: Tuesday, April 12, 2016 00:40
> To: AMBER Mailing List
> Subject: Re: [AMBER] Box dimensions
>
> 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 <javascript:;>> 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
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org <javascript:;>
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
> --
> -------------------------
> 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)
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org <javascript:;>
> http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org <javascript:;>
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
-------------------------
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 - 20:30:04 PDT
