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