Thanks Christoph! That was very helpful! > On 20 May 2019, at 4:09 PM, Christoph Junghans <[email protected]> wrote: > > 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.
-- 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/B224A3FC-7B94-4C66-8053-3E05455AECCB%40gmail.com. For more options, visit https://groups.google.com/d/optout.
