2017-07-22 9:18 GMT-06:00 M. Chakraborty <[email protected]>: > Hello, > > I am using csg_boltzmann to get histograms of specific cg-bond lengths. I > also need histograms of lengths of a few bonds from the original trajectory. > I am not sure how I can do that using the hist option under csg_bolzmann > with flag --no-map. According to the manual, argument for hist should have > the form molecule:interaction-group:index. It also says that the > "interaction-group is the name specified in the <bond> section of the > mapping file", hence I am wondering if at all this can be used to get > all-atom bond length distribution for a some specified bonded interactions. I think VOTCA doesn't read the bonds and angle from the tpr file and hence "list" will give an empty list in csg_boltzmann. In contrast with a mapping file, they get created at mapping time.
So you have two options: a.) Provide a 1:1 mapping file b.) Use a gromacs tools, e.g. gmx distance Christoph > Thank you in advance. > > Regards, > M. Chakraborty > > -- > 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 https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
