On Sat, Dec 14, 2019 at 11:27 CHRISTINA-ANNA GATSIOU < [email protected]> wrote:
> Hi Christoph, > > My topology.xml does contain exclusions. I have only specified nrexcl 3 > which I thought should do the job. Do I need to specify exclusions in the > topology.xml or in the gromacs topology file ? > If you are using a tpr file as topology VOTCA will read the exclusions from there. If you are using a xml topology exclusions will be generated out of the bonds and angles. Just look in inverse.log what topology file is used by csg_stat and run csg_dump on it to check the exclusions. Christoph > Thanks for the prompt response. > > Best regards, > Christianna > > On 14 Dec 2019, at 1:26 AM, Christoph Junghans <[email protected]> wrote: > > csg_dump --excl --top <topology_file> > > > -- > 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/7889732D-B264-4FBB-A951-271C1190FB7F%40gmail.com > <https://groups.google.com/d/msgid/votca/7889732D-B264-4FBB-A951-271C1190FB7F%40gmail.com?utm_medium=email&utm_source=footer> > . > -- 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/CAHG27e4qSdKK1axHihM-0Y0P_ijkXQkwP%3DAc2HJ0q0Td4%2B2iyg%40mail.gmail.com.
