Hai all,<br> My system is just a water Spc model. <br> I am trying to create a table.xvg which would deal with nonbonded intearction for water-water for say SPC model.<br><br>If i have to calculate the potential i have to consider the interaction between <br>
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) ]<br>2.H of water 1--O of water 2(COLOUMB) [ are tables needed ?]<br>3.H of water 1--H of water 2(COLOUMB) [are tables needed ?]<br>
<br>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?<br>
<br><br>looking forward for reply.<br>regards,<br>sree.<br><br>