[gmx-developers] Flat-bottom posres potentials

[Jochen Hub]

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 
sphere
* 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.

Thanks,
jochen


-- 
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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
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