VMD-L Mailing List

From: Justin Gullingsrud (justin_at_ks.uiuc.edu)
Date: Fri Mar 28 2003 - 12:03:31 CST

Hi Lars,

On Thu, Mar 27, 2003 at 04:26:57PM +0100, Lars Bruno Hansen wrote:
> Dear All
>
> I was looking for a way to specify the unitcell information in python,
> analog to the way this is done in Tcl:
> molinfo top set a 40.0
> molinfo top set b 30.0
> molinfo top set c 30.0
> Is this possible using the python commands defined now?

I just got done add this functionality, so look for it in the next VMD
release. It'll be called molecule.get_periodic and set_periodic.

>
>
> I have a second question on the interface library for doing IMD
> mentioned in 'A system for Interactive Molecular Dynamics Simulations',
> is this c-library available?
> My goal was to use this library for building an IMD interface from our
> simulations tools to VMD.

If you want the server code (the part that runs on the MD program), you'll
want to grab a copy of the NAMD source code and go from there. The basic
files should be the same for both VMD and NAMD, though they might have
diverged slightly since they are maintained separately. If you'd like any
tips on incorporating IMD into your MD program let me know and I can forward
to you my detailed response to someone else who asked the same thing.

Cheers,
Justin

>
>
> Any help on this is greatly appreciated.
>
> with best regards
> Lars
>
> --
> Lars Bruno Hansen,
> CAMP, Dept. of Physics, Building 307, DTU, DK-2800 Lyngby, Denmark
> Phone: +45 45 25 32 16 Fax: +45 45 93 23 99
> E-mail: lhansen_at_fysik.dtu.dk
> 

-- 
  Justin Gullingsrud        3111 Beckman Institute        217-244-8946
  I been dropping the new science, and I be kicking the new knowledge,
  and I'm seeing to a degree that you can't get in college.  -- b.boys