On 27 April 2015 at 16:57, Christoph Junghans <[email protected]> wrote:
> 2015-04-27 4:10 GMT-06:00 Jakub Krajniak <[email protected]>: > > Dear all, > > > > I have noticed that the latest development version (91580e26a728) > behaviour > > in different > > way than the previous development version (52acb2010494). > > Mainly I have single 3 beads molecule (hexane) A1-B1-A2 with bonds A1-B1, > > A2-B2 and angle A1-B1-A2; > > I expected that csg_stat will not produce any distribution for A-A, A-B, > B-B > > for this single molecule because > > of defined bonds and angles between those beads. But the latest version > > produce some peak in A-A and A-B. > > Peak of A-B is in the same distance as the bond length A-B so it seems > that > > it is not an numerical error. > > B-B did not show any peaks as expected. > > > > I have tried to add dummy bond 'A1-A2' in mapping but it didn't help. > > > > The only commit that recently play around exclusion list is this one > > > https://github.com/votca/csg/commit/19046906a6878aff61f14a06ebb1485a74c74f34 > I reverted the merge for now, somebody will have to look into the > exclusion scheme a bit more. > Great, thank you Jakub -- 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.
