VMD-L Mailing List

From: Michael Robbert (mrobbert_at_mines.edu)
Date: Mon Jul 20 2009 - 17:54:36 CDT

I am wondering if anybody has looked at modifying/adding to VASP to
get it to interface with IMD. We have recently started to look at VMD
to visualize data from VASP, but are ultimately looking to watch the
visualization while a simulation is running to see if it is headed in
the right direction or not. IMD looks ideal for that initially and I'm
willing to put in the work to add it, but don't want to duplicate any
work if it has already been done. I also don't want to spend too much
time on it if somebody has looked at the problem and found it to be
insurmountable. If nobody has looked at it then I'll present my first
potential problem. VASP is entirely written in Fortran. Is there a
Fortran interface for IMD or would one need to write a C wrapper
program around VASP?

Thanks,
Mike Robbert, Colorado School of Mines