On 25/05/11, sreelakshmi ramesh <[email protected]> wrote: > Hai all, > 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 > between > > 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 ?] >
That depends whether you're trying to apply a different or the same functional form to the interactions of the hydrogen atoms, i.e. whether you have an energy group for the whole system, or have O and H in different energy groups so that you can apply different functional forms to different interactions. > 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 ? > The user table applies to all interactions unless you start playing around with energygrp_table. So your hydrogen interactions use the table, but only look up the values for f. > 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? > 6.7.2 covers this last point. Mark
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