[gmx-users] pressure coupling

Daniela S. Mueller d.s.mueller at rug.nl
Wed Feb 8 01:41:48 CET 2006

hi ninoo,

if the pressure coupling is off, your system will be of constant volume 
during the run. with pressure coupling on, the pressure will be adjusted 
via the volume to keep the reference pressure.


ninoo mani wrote:
> Dear gmx users
> I have recently started using GROMACS. I have a little
> doubt about few concepts.
> In mdrun consider two systems 1. Peridic boundary
> condition on, temperature coupling on and no pressure
> coupling.
> 2. Periodic boundary condition on, temperature
> coupling on and pressure coupling on.
> What are the differences between these two systems?
> Thanks
> Ninoo


Daniela S. Mueller

Diplom biologist

-Molecular Dynamics Group, UQ -

School of Molecular and Microbial Sciences (SMMS)
Chemistry Building (#68)
University of Queensland
Qld 4072, Brisbane

Phone: +61-7-33653732
Email: d.s.mueller at uq.edu.au

Website: http://ilc00f.facbacs.uq.edu.au/SMMS/a_mark/Front.htm


- MD group, RuG -

Molecular Dynamics
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands

Email: d.s.mueller at rug.nl

Website: http://www.rug.nl/gbb/md

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