If it is vacuum you could simply increase the box size by a factor 2. 2015-09-21 19:51 GMT-06:00 xiaowu759 <[email protected]>: > 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.
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