AMBER Archive (2008)

Subject: Re: AMBER: help...ptraj does not output bounding box info

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Wed Sep 03 2008 - 10:41:48 CDT

does file.top have a periodic box defined?

On Wed, Sep 3, 2008 at 11:39 AM, Jose Borreguero <borreguero_at_gmail.com> wrote:
> Hi,
> The trajout command does not output the bounding box info for a given input
> trajectory. Here's a little example: assuming "file.crd" is a trajectory
> containing the bounding box info for each frame:
> ptraj file.top
>> trajin file.crd
>> trajout junk.crd
>>go
> File "junk.crd" is identical to "file.crd" except the bounding box lines are
> missing. This is true also for other output formats like "trajout junk.crd
> netcdf".
> Is there any way to keep these lines ?
> Best regards,
> --
> Jose M. Borreguero
> Postdoctoral Associate
> Oak Ridge National Laboratory
> P.O. Box 2008, M.S. 6164
> Oak Ridge, TN 37831
> phone: 865-241-3071 fax: 865-576-5491
> Email: borreguerojm_at_ornl.gov
> 

-- 
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
CMM Bldg, Room G80
Stony Brook University E-mail: carlos.simmerling_at_gmail.com
Stony Brook, NY 11794-5115 Web: http://comp.chem.sunysb.edu
===================================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu