VMD-L Mailing List

From: L. Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Fri Nov 21 2008 - 16:05:11 CST

You can use the CARMA program:

http://utopia.duth.gr/~glykos/carma.html

You can use NAMD-generated trajectories plus your original psf file.
The entropy is calculated using the quasiharmonic approximation.

Cheers,
Michel

On Fri, Nov 21, 2008 at 3:16 PM, Roman Petrenko <rpetrenko_at_gmail.com> wrote:
> (just another attempt to raise this unanswered question)
>
> From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
> Date: Mon Feb 23 2004 - 17:41:54 CST
>
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> Hi,
>
> I was wondering if there is some module in namd/vmd for entropy
> calculations (based on VAC or Schlitter's method)?
>
> THank you,
> Ioana
>
> --
> Roman Petrenko.
> Physics Department
> University of Cincinnati
>