Dear Steven, provided the same kBT was used, I can think of two issues which might lead to these differences
1) votca can shift the potential, but the shape should match. That can in particular happen if you cut the rdf in a region where there are still modulations. 2) What type of potential are you lookin at? For bonds and angles, there is indeed a normalization necessary, see http://dx.doi.org/10.1002/(SICI)1521-4044(199802)49:2/3<61::AID-APOL61> 3.0.CO;2-V Your second point indeed sounds a bit weired. Could you please post these few curves to help debugging (i.e. the <name>.pot.cur, <name>.pot.new <name>.dist.tgt <name>.dist.new of the iteration 1 folder)? Victor 2013/7/15 <[email protected]> > 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. > > > -- 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.
