Thx for your reply. Actually, the tuples and triples defined within the cg_bonded block for bonds and angles are correct. Its a simple topology, so i think that should not be the problem (In my new configuration and topology I only have a single bead 'SC1' representing a propene unit of poplypropylene).
Im using gromacs 5.0.7-dev-20151003-1909f2f-dirty, maybe that could be the problem? Btw: Where is the benefit from using cg_stat for the computation of the distributions? Why not use gmx distace and gmx angle? Indeed gmx angle gave me a proper angle-distribution for my trajectory. Maybe I should try to replace the cg_stat analysis by gmx-tools? You think its worth a try, is it possible at all? regards, frank. Am Sonntag, 11. Oktober 2015 19:42:47 UTC+2 schrieb frank Zack: > > Hi, > > i created a coarse grained representation of a large polymer (appended) by > biased mc. I dont have an atomistic representation of that system. So i > created a "pseudo"-topo file and a "pseudo"-mapping file. > I applied the hexane/ibi_bonded example to my system, but I guess I made > some mistake in the mapping file (why do i need this it all for csg_stat?) > because csg_stat doesnt find any angles. > > Pls see the attached files. Is there any obvious mistake? The trajectory > file is too large (46 MB) for uploading here. You can get it here: > https://www.dropbox.com/s/lmzir99zkth5srt/traj.xtc?dl=0 > > this is how i use csg_stat: > > ~/votca/bin/csg_stat --options ./settings.xml --top step_001/topol.tpr > --trj step_001/traj.xtc --cg hexane_cg.xml --begin 10 > > no errors occur. but angle-dist is empty. > > thx for any advice, > > regards,frank > -- 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/d/optout.
