VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Aug 23 2010 - 20:04:32 CDT

On Mon, 2010-08-23 at 19:08 -0500, Dan Lussier wrote:
> Hi,

dan,

> I have some old (i.e. not self-describing) LAMMPS ASCII dump files
> that I would like to look at again in VMD.

> Is it possible to simply add the necessary column definitions (i.e. id
> type x y z vx vy vz ..) to the 9th line of the dump file (i.e. ITEM:
> ATOMS) so that it can be read properly by the newest version of the
> LAMMPS reader plugin?

the current lammps plugin should still support old style dump files
in the same way it was supporting them before. i've recently
fixed some bugs and added support for triclinic cells, so you may
want to try one of the latest VMD alpha test versions or download and
compile the plugin from the sources posted here (only tested on linux):
http://sites.google.com/site/akohlmey/software/lammps-icms

if you want to also read in velocities, which was previously not
supported, you would have to add the description list, but only
for the first frame in each file.

cheers,
    axel.

> Thanks. 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com
http://sites.google.com/site/akohlmey/
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.