[gmx-developers] Flat-bottom posres potentials

Jochen Hub jhub at gwdg.de
Tue Aug 26 15:35:41 CEST 2008

Hi developers,

I was already discussing with David on a possible implementation of 
flat-bottom (FB) posres potentials, but maybe we should switch to the 
list. Since FB posres are probably useful to many of us I thought to 
implement them in a proper way and to provide a reference impelentation.

I would add 3 mdp parameters:
* posres-grps: Groups with flat-bottom instead of normal posres
* fb-type = flat-bottom type: Normal, X, Y, Z (for layers), cylinder, or 
* fb-radius = width (or better radius) fo the flat bottom

My question: What the best way how to pass the FB type and radius to the 
posres() function?
- Add FB-type and radius to the posres interaction defition? (easier 
with domain decomposition?)
- Or store them in an additional forcerec-variable?
- Or would you prefer an entirely new interaction type and keep the 
posres as it is?

Any suggestions are highly welcome.


Dr. Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
Tel.: +49 (0)551 201-2312

More information about the gromacs.org_gmx-developers mailing list