That's great. Thank you very much! I guess I didn't pick it from the examples/manual.
On Aug 10, 11:02 am, Victor Rühle <[email protected]> wrote: > Dear Valentina, > > you have a little bug in your mapping. Youll have to define a sepaerate > <bond> section for each bond type: > > <cg_bonded> > <bond> > <name>bond</name> > <beads>.... </beads> > </bond> > > <bond> > <name>BB-bond</name> > <beads> ...</beads> > </bond> > > .... > > </cg_bonded> > > Then it should work with a single csg_boltzmann call... > > Cheers, > Victor > > On 08/09/2011 06:21 PM, Valentina wrote: > > > > > > > > > Something I have noticed. If I rename AB-bonds to bonds and AAB-angles > > to angles, ie > > > <cg_bonded> > > <bond> > > <name>bond</name> > > <beads> > > A1 B1 > > A2 B2 > > </beads> > > > <name>BB-bond</name> > > <beads> > > B1 B2 > > </beads> > > </bond> > > > <angle> > > <name>angle</name> > > <beads> > > A1 B1 B2 > > B1 B2 A2 > > </beads> > > </angle> > > </cg_bonded> > > > and run edited commands: > > hist AB-bond.dist.ib *:bond:* > > hist BB-bond.dist.ib *:BB-bond:* > > hist AAB-angle.dist.ib *:angle:* > > > tab set T 250 > > tab set scale bond > > tab AB-bond.pot.ib *:bond:* > > tab BB-bond.pot.ib *:BB-bond:* > > tab set scale angle > > tab AAB-angle.pot.ib *:angle:* > > q > > > I still have no output for bond (A1 B1 and B2 A2) but this time I get > > something for the angle: > > > ... > > >> histogram created using 0 data-rows, written to AB-bond.dist.ib > >> histogram created using 1000 data-rows, written to BB-bond.dist.ib > >> histogram created using 2000 data-rows, written to AAB-angle.dist.ib > >>>>> histogram created using 0 data-rows, written to AB-bond.pot.ib > >> histogram created using 1000 data-rows, written to BB-bond.pot.ib > >>> histogram created using 2000 data-rows, written to AAB-angle.pot.ib > > Is there some trick about naming? o.O > > > Thanks, V -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
