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 There is also a difference when I run csg_map --excl previously: @hpc-p-login-1 cg/prepare_single $ csg_dump --excl --cg hexane.xml --top topol.tpr Reading file topol.tpr, VERSION 5.0.4 (single precision) I have 6 beads in 1 molecules I have 3 beads in 1 molecules for the coarse graining List of exclusions: 1 2 3 2 3 3 currently: @hpc-p-login-1 cg/prepare_single $ csg_dump --excl --cg hexane.xml --top topol.tpr Reading file topol.tpr, VERSION 5.0.4 (single precision) I have 6 beads in 1 molecules I have 3 beads in 1 molecules for the coarsegraining List of exclusions: 1 2 2 3 2 3 3 3 I am attaching distributions and xml files. Kind regards, 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.
hexane.xml
Description: XML document
settings.xml
Description: XML document
A-A.dist.new.old
Description: Binary data
A-B.dist.new
Description: Binary data
A-B.dist.new.old
Description: Binary data
B-B.dist.new
Description: Binary data
B-B.dist.new.old
Description: Binary data
A-A.dist.new
Description: Binary data
