Hello,
I am simulating 2M urea in water with single methane (77 urea +
1926 water). I used genbox -ci -nmol to add the number of urea
molecules and then used genbox to add water molecules (as suggested in
the manual). When I tried to do energy minimization this is what I got :
Steepest Descents converged to Fmax < 1000 in 234 steps
Potential Energy = -1.0054066e+05
So I tried g_energy to plot the potential. But I got average Potential
as a positive number 2.84087e+06. I am not sure why the potential is
positive, it probably is because of repulsion but is that correct?
I would appreciate some help.
Thanks.
-Nisha P
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