Ok, I've found the corresponding script table_to_tab.pl. The bonds,angles and dihedrals secions are missing for lammps. I will try to write the code and share it with u.
regards. 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.
