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

Ruhong Zhou ruhongz at us.ibm.com
Wed May 21 06:30:01 CEST 2003

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. 



Ruhong Zhou , PhD
Computaional Biology Center 
IBM Thomas J. Watson Research Center 
Yorktown Heights,  NY 10598 
Tel: (914) 945-3591, Fax: (914) 945-4104 
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