2013/3/15 Chandan Choudhury <[email protected]>: > Dear votca users, > > In the hexane tutorials, there exists a setting.xml in ibi_bonded folder. > Its snippet are as follows : > <cg> > <bonded> > <!-- name of the interaction --> > <name>AB.bond</name> > <!-- fmatch specific stuff --> > <min>0.21</min> > <max>0.285</max> > <step>0.005</step> > <inverse> > <!-- target distribution --> > <target>AB.dist.tgt</target> > <gromacs> > <table>table_b0.xvg</table> > </gromacs> > </inverse> > </bonded> > ... > ... > </cg> > > Does the section of min and max are required fof IBI steps or does it is > only necessary force matching (FM) steps (when FM is used)? If the sections > are necessary for IBI, then from where to obtain these values from? First of all the comment is actually misleading/wrong, this has nothing to do with force matching. Second, ibi_bonded can only be done with votca-1.3, so make sure you have the right version.
Between min and max, the IBI update gets performed. We usually determine these number from the target distribution. min should be a an r where g(r) > 0 and max should be an r where g(r) has a minimum or is close to one. step should be chosen such that the statistics in the cg run is enough to calculate a smooth rdf, so something between 0.005 and 0.01. Christoph > > > Chandan > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > -- > 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?hl=en. > 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?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
