On Mon, May 20, 2019 at 4:00 AM CHRISTINA-ANNA GATSIOU <[email protected]> wrote: > > Hi, > > I have been trying to produce a CG force-field for a clay-water system (water > confined in a clay slit pore). Methods such as IBI does not really work for > such systems. FM gave very poor results as well. I was wondering if VOTCA > allows the use of alternative kind of distributions (instead of RDF, maybe > Axial distributions) to perform IBI. Otherwise I would also be interested in > any other methods that might work for such systems.
There is slab IBI (https://github.com/votca/csg/issues/198), but it never got merged. Otherwise you can use a different distribution, you just have to overwrite the script, which calculates with RDF (calc_rdf_generic.sh) with something else. In short, overwriting scripts works like this: - make a new folder - copy calc_rdf_generic.sh in there - rename it my_rdf.sh (or something) - create a file "csg_table" with a single line rdf gromacs my_rdf.sh in there. ("gromacs" should be replaced by the MD engine you are planning to use.) - add the path to the new folder to "scriptpath" option in your settings.xml - modify my_rdf.sh to your needs Christoph > > 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 post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/2338a850-db98-4378-9bc4-dedf9a19d733%40googlegroups.com. > For more options, visit https://groups.google.com/d/optout. -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e6rfMeN%2BroTG3pRp-DB8QoDuhqDKudj6mm-oesBMdK_gg%40mail.gmail.com. For more options, visit https://groups.google.com/d/optout.
