[gmx-users] Is it possible to turn off protein-water interaction?

Erik Lindahl lindahl at stanford.edu
Wed May 21 06:48:01 CEST 2003

Hi Ruhong,

No - you've probably found the concept of energy groups, but they 
cannot yet be applied to individual terms.

However, you might soon be able to do it using groupwise decoupling 
that I'm implementing for Free Energy calculations.

Let's see if David has any smart idea, though :-)



On Tuesday, May 20, 2003, at 09:30  PM, Ruhong Zhou wrote:

> Dear David & Anton and others,
> I guess this is probably not supported without modifying the source, 
> but I will ask it anyway. Is there an easy way to turn off 
> protein-water interactions (vdw attraction C6 terms and Coulombic 
> interactions), but leave protein-protein and water-water interactions 
> untouched? In other words, I don't want any interactions b/w water and 
> protein atoms except for the replusive LJ to avoid overlaps. I am 
> studying the dewetting phenomena in a multi-domain protein where two 
> independent domains fold into a complex structure. It would be nice to 
> see what happens if there is no interaction b/w protein and water.  
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