You are my hero !!!!
adrian
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 test.nc
> autoimage
> trajout test.nc
>
> 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
Professor
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Wed Jun 06 2012 - 15:30:03 PDT
