2015-10-07 12:57 GMT-06:00 Chang Woon Jang <[email protected]>: > Dear VOTCA users, > > I am getting used to use VOTCA now. I have a question about tabulated > table generated by csg_boltzmann tool. > > In my system, there are two bead types, A and B. Therefore, I generated > A-B-bond.txt using the following command. > > csg_boltzmann --top topol.tpr --cg TGDDM.xml --trj traj.trr --first-frame > 10001 > > and then, > > tab A-B-bond.txt *:ABbond:* > > In my TGDDM.xml file, ABbond defined, > > <cg_bonded> > <bond> > <name>ABbond</name> > <beads> > A1 B1 > A2 B1 > B2 A3 > B2 A4 > </beads> > </bond> > </cg_bonded> > > > Therefor, I got all average ABbond tabulated file called here A-B-bond.txt. > There are three columns in this file. I am not sure what those columns are > but ... > > Is this file related to GROMACS input file? > > Where am I informed of this information for this tabulated potential file > format? I guess it would work, but most likely you want to post-process the potential first, see: <https://groups.google.com/d/msg/votca/XdgzvB-Lt8s/9BkBYEKaCAAJ> and manual section 4.2
Christoph > > Thank you. > > Best regards, > Changwoon Jang, > > -- > 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.
