VMD-L Mailing List

From: Dan Lussier (dtlussier_at_gmail.com)
Date: Mon Jul 13 2009 - 13:44:23 CDT

I had a question about using other data beyond just x,y,z from LAMMPS
ascii files produced by 'dump custom ...' command.

As it stands I am loading the LAMMPS ascii dump files using a loop
over a list of files like:

set x 0
foreach filename [glob $search] {
        set file_num [scan $filename "$filespec%d"]

        if { ($file_num >= $ilo) && ($file_num <= $ihi)} {
                puts "Processing: $filename ($x)"

                if {$x == 0} {
                        mol new $filename type lammpstrj
                        set mol_name $filename
                } else {
                        mol addfile $filename type lammpstrj
                }
                incr x
        }
}

This does a good job loading the system's geometry but as expected
leaves out the other values from the dump file.

I'm interested in loading data from other columns of the dump files
(i.e. atom-wise potential energy, atom-wise coordination number, etc.)
and was hoping there was a VMD friendly way to do this either as the
files are loaded or after the fact by looping over the frames.

Any advice would be great.

Many thanks.

Dan