Hi Sergii Am 18. März 2012 14:22 schrieb chemistry <[email protected]>: > Hello dear developers of votca!!! > > I'm using votca-1.2.2 for "ibi" and i have question related to the > multi_g_rdf. Is it possible to exclude intramolecular (like 1-5 and > futher...) interactions from the RDF's and to count just > intermolecular interactions? Because i have additional hill on my rdf > which correspond to the 1-5 intramolecular interaction. Does it have a > big influence on the final set of the potentials? You have to generate a second tpr file with the required exclusions. Then call multi_g_rdf as: $ multi_g_rdf -e XX -8 -- -s topol_excl.tpr
As a side remark, I would recommend using csg_stat instead of multi_g_rdf as it is much faster for bigger systems (grid search (N) instead of N**2 search). And it saves you mapping the trajectory to cg first as csg_stat has the functionality of csg_map build-in. $ csg_stat --cg map.xml --nt 8 --trj atomistic.xtc --top atomistic.tpr --options seetings.xml or use it on the cg trajectory $ csg_stat --nt 8 --trj cg.xtc --top cg.tpr --options seetings.xml Cheers, Christoph > > Thanks a lot in advance for your response, > > sincerely > Sergii > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
