[gmx-users] regarding table for water water interactions
sree.lakshmi at research.iiit.ac.in
Wed May 25 10:03:08 CEST 2011
My system is just a water Spc model.
I am trying to create a table.xvg which would deal with nonbonded
intearction for water-water for say SPC model.
If i have to calculate the potential i have to consider the interaction
1.O of water1--O of water 2(LJ+COLOUMB) [CREATED A TABLE that containsr, f
(r), -f (r), g(r),-g (r), h(r) and -h (r) ]
2.H of water 1--O of water 2(COLOUMB) [ are tables needed ?]
3.H of water 1--H of water 2(COLOUMB) [are tables needed ?]
for 2 and 3rd case should i create 2 tables respectively ? if not how is the
potential is calculated for the the last two cases ?and if it has to be to
created since the lennard jones part say g(r),-g (r), h(r) and -h (r) is
zero for all values of r should i just create a table with r,f(r)and -f'(r)
for last two cases?
looking forward for reply.
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