Re: [AMBER-Developers] Auto-image code in Cpptraj

From: Adrian Roitberg <>
Date: Wed, 06 Jun 2012 18:19:36 -0400

You are my hero !!!!


On 6/6/12 6:16 PM, Daniel Roe wrote:
> Hi All,
> I've implemented a new command in GIT/master cpptraj named
> 'autoimage'. The intent is to take most of the frustration out of
> imaging and have it just "work". An example of the usage is:
> parm test.parm7
> trajin
> autoimage
> trajout
> Note also that 'trajout' will now automatically determine output traj
> format via filename extension if no keyword is given (in this example
> netcdf traj). Recognized extensions are .nc, .ncrst, .pdb, .mol2,
> .dcd, .rst7, .crd.
> I have tested the code on a trajectory with split-up DNA molecules and
> it put them back together nicely. If anyone has any problematic
> trajectories (especially things like tetramers etc) and would like to
> give it a try I'd be interested to hear if it worked for you or not.
> Alternatively, if anyone would like to provide me with the
> topology/trajectory to test myself that would be appreciated as well.
> -Dan

                            Dr. Adrian E. Roitberg
                Quantum Theory Project, Department of Chemistry
                            University of Florida
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Received on Wed Jun 06 2012 - 15:30:03 PDT
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