2015-10-12 10:21 GMT-06:00 frank Zack <[email protected]>: > 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. Yes, you are right, there it is no code for bonded tables.
> > 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. -- 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. For more options, visit https://groups.google.com/d/optout.
