VMD-L Mailing List

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Wed Aug 06 2003 - 15:23:41 CDT

Those are the full pressure tensor versions of the same values, formatted
as XX XY XZ YX YY YZ ZX ZY ZZ, where the XY component includes f.x * r.y.

The fields on the energy line are the average of the trace: (XX+YY+ZZ)/3.

-Jim

On Wed, 6 Aug 2003, Vlad Cojocaru wrote:

> Dear all,
> Could somebody explain me a bit the NAMD output:
> PRESSURE:
> GPRESSURE:
> versus the pressure and gpressure values output in the ENERGY: line?
> Thanks you very much,
> Best regards,
> Vlad
>
> --
> Vlad Cojocaru
> Max Planck Institute for Biophysical Chemistry
> Department: 060
> Am Fassberg 11, 37077 Goettingen, Germany
> tel: ++49-551-201.1327
> e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
> home tel: ++49-551-9963204
>
>
>