Re: [AMBER] how to center on ligand?

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Wed, 29 Jul 2015 08:49:00 -0600

On Wed, Jul 29, 2015 at 8:28 AM, Jason Swails <jason.swails.gmail.com>
wrote:

> On Wed, Jul 29, 2015 at 10:25 AM, Albert <mailmd2011.gmail.com> wrote:
>
> > Hello:
> >
> > I've got a .rst and .prmtop file for Amber MD system. I am just
> > wondering is there any tool that we can use for centering the ligand
> > coordinate to [0,0,0] in the waterbox?
> >
>
> ‚ÄčThe "center" command in cpptraj should do this.
>

Just to clarify, 'center' will move specified atoms to the box center,
'center origin' will move atoms to 0,0,0.

-Dan


>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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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 Wed Jul 29 2015 - 08:00:03 PDT
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