On Fri, Dec 13, 2019 at 3:35 PM CHRISTINA-ANNA GATSIOU <[email protected]> wrote: > > Dear Christoph, > > I am working on a polymer melt and I am consistently getting rdfs for > nonbonded interactions that look like the attachment. I get a peak where > there is a bond and it shouldn't be counted as a non bonded interaction. I > saw in earlier posts that one should first derive the bonded interactions > from a single chain and then nonbonded from the melt. > Even though I did not follow this strategy still I wouldn't expect something > like this. Any help would be very much appreciated. it looks to me like something is wrong with your exclusions, i.e. some internal bonds aren't excluded, have a look at $ csg_dump --excl --top <topology_file>
You might need to some bonds to your topology, which will automatically generate exclusions for you. Christoph > > Best regards, > Christianna > > > > -- > 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 view this discussion on the web visit > https://groups.google.com/d/msgid/votca/baabfba8-b22d-475c-a272-99195327842e%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e4xzSf%2BovPLtYZVzs1rRZnc7feU%2BJpTnzNoVeZg88Bucg%40mail.gmail.com.
