Dear Victor There are three types of beads(type A,B and C) in my simulation. I don't want to map the whole polymer molecule to one bead. I just map the VDF residue to type A bead, CTF residue to type B, FBG and FEN to type C. It means that there are 56 type A beads(A1,A2,……A56), 56 type B beads(B57,B58,……B112) and 2 type C beads(C1,C2) in coarse-grained model of polymer. 在 2013年9月17日星期二UTC+8下午9时41分06秒，Victor Rühle写道：
> Dear Zhicheng, > > votca does not fix if molecules are broken along pbc. You can use gromacs > to do that: > trjconv -pbc mol ... > > This is a sanity check, if your molecule is really bigger than half of the > box AND you put the whole molecule into one bead, you m ight want to > disable this check. > Also see here: > https://groups.google.com/forum/#!msg/votca/7qikLTcqu2M/coCq-zZYR9AJ > > This currently requires tweaking the code, if you really need it let me > know. > > Best, > Victor > > > 2013/9/17 Zhicheng <[email protected] <javascript:>> > >> Hi: >> >> When I am mapping the polymer to coarse-grained bead, I get the >> following error message:****** >> >> an error occurred: coarse-grained bead is bigger >> than half the box **** >> >> ** ** >> What is wrong with this? How can I fix it? I am very appreciating for >> anyone's help. >> >> -- >> 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] <javascript:>. >> To post to this group, send email to [email protected] <javascript:> >> . >> Visit this group at http://groups.google.com/group/votca. >> For more options, visit https://groups.google.com/groups/opt_out. >> > > -- 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/groups/opt_out.
