Dear Votca Users, I have to issues with IBI:
1) I took one my ditributions and calculated on my own potential W= -kBT ln(RDF) and I got different potential than Votca provide me. For instance lets calculate the potential minimum for the distribution maximum of 162. Pot = -.249435*ln(164) = -12.69. The minimum of Votca potential corresponds to approximately -16 kJ/mol. Where I missed something? is it somehow normalized? 2) After 1st iteration my distribution was much higher than the target one so I guess the potential should decrease but apparently the new potential has deeper minima so the next distribution has a even higer distribution. Could anyone please explain me this? Steven -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
