Dear votcaers, I try to coarse-grain a single chain in vaccum, namely, no pbc is employed. It gives one error message as follows
xiaowu759@linux-iqn6:~/Workshp/sMA15> csg_boltzmann --top conf500aa.tpr --cg map.xml --trj conf500aa.gro Reading file conf500aa.tpr, VERSION 4.5.4 (single precision) Note: file tpx version 73, software tpx version 83 I have 227 beads in 1 molecules I have 15 beads in 1 molecules for the coarsegraining [0.328, 1.822, -0.373] [0.692, 2.111, -0.152] an error occurred: coarse-grained bead is bigger than half the box (atoms HT (id 1), C5 (id 6) , molecule 1) I have searched the mail-list but have no idea to how to cope with it. Please give me some hints. Thanks a lot for any reply. Yours sincerely Chaofu Wu -- View this message in context: http://votca.966470.n3.nabble.com/an-error-occurred-coarse-grained-bead-is-bigger-than-half-the-box-tp4024987.html Sent from the votca mailing list archive at Nabble.com. -- 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.
