2013/7/25 <[email protected]>: > And how g_rdf tool of gromacs will know which groups to use from index.ndx ? That was one of the reason to deprecate g_rdf and make csg_stat the default. VOTCA uses types not energy groups.
Back in 2011, we used the following script: <https://code.google.com/p/votca/source/browse/share/scripts/inverse/calc_rdf_gromacs.sh?repo=csg&name=a3e6095e3ee6> This could serve as basis for your myrdf.sh > > 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. > > -- Christoph Junghans Web: http://www.compphys.de -- 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.
