And how g_rdf tool of gromacs will know which groups to use from index.ndx ?
Steven On Monday, July 15, 2013 12:02:00 PM UTC+1, [email protected] wrote: > > 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.
