VMD-L Mailing List

From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
Date: Thu May 15 2003 - 18:00:23 CDT

Hi,

Just a guess: I think you can calculate that, you have the velocities
for each atoms
in the trajectory file so with a script you can calculate from the
velocities the temperatures, right, separately for the solute and solvent?
Just that you need to know the order the atoms are written out in the
trajectory file :)

Ioana

On Thu, 15 May 2003, John Stone wrote:

>
> Hi,
> Neither VMD nor NAMD can do this presently.
> I checked with Jim (main NAMD developer) to make sure.
>
> Thanks,
> John Stone
> vmd_at_ks.uiuc.edu
>
> On Wed, May 14, 2003 at 09:55:35PM +0100, Shantenu Jha wrote:
> > Can NAMD/VMD be used to determine the solute & solvent temperatures
> > separately?
> >
> > Thanks.
> > Shantenu
> >
>
> --
> NIH Resource for Macromolecular Modeling and Bioinformatics
> Beckman Institute for Advanced Science and Technology
> University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
> Email: johns_at_ks.uiuc.edu Phone: 217-244-3349
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>