I did look at the plot, and it shows that the curve is smoothing right
under zero at -1.00e+05 but then why does the average potential show a
positive number? Shouldn't that number be negative as well?
Quoting David van der Spoel :
On 2010-09-20 19.58, nishap.pa...@utoronto.ca wrote:
Hello
On 2010-09-20 19.58, nishap.pa...@utoronto.ca wrote:
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
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
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