From: Bjoern Olausson (
Date: Fri Jun 26 2009 - 03:48:05 CDT

Hi all,

I am just curious about the analytical capabilities of VMD. So far I used
CHARMM to setup, run and analyze my simulations. Now I setup and analyze my
simulations with CHARMM but run them with NAMD.
There are some deficiencies in the CHARMM programming language which drive me
crazy ;) (I am accustomed to the flexible and charming python language)

So now my questions might be a bit generic, but is VMD (with TCL in mind)
capable of doing all sort of evaluation one can do with CHARMM?
Are there any limitations or tasks you are aware, one could not use VMD/TCL
Especially mathematical operations like vectors, time-series, and so on...

I know this is a very generic question, but I would like to know a bit more
before I throw myself into TCL and then realize that I face questions I can't
cope with VMD/TCL and see myself creeping back to CHARMM ;-)

Ah, one more thing: Can I run VMD/TCL headless on a compute node?

Thanks in advance

kind regards