On Fri, Sep 30, 2022 at 6:09 AM Victor Nazarychev <[email protected]> wrote: > > Dear VOTCA users and developers, > > I am trying to simulate polymers using Gromacs with CG models that were > created by VOTCA. In my topology, each CG bead has zero partial charges. > However, is it possible to introduce the charges in the CG topology by > recalculating the partial charges for the atomistic model? > > I have found an approach to introduce charges into a coarse-grained model > using the RESPAC algorithm https://pubs.acs.org/doi/abs/10.1021/ct4007162 by > recalculating the charge of a CG bead from the electrostatic potential of > atoms that are coarsed in this CG bead. Is it possible to incorporate charges > into a CG model using VOTCA, while considering the partial charges of the > atomistic model? For example, by summarizing all the partial charges of the > atoms that are coarsed in the atomistic model and assigning this charge to a > CG bead, would this cause an error? Does VOTŠ”A has an algorithm for > calculating the charges of a coarse-grained bead?
VOTCA doesn't know anything about charges, which still means you can do coarse-graining of charged systems, but you are mostly on your own. If you are looking through the archive of this mailing list, you will have a couple of attempts to do that. In short, you will have to figure out how to set up the coulomb interaction and then you can do "normal" coarse-graining, e.g. like IBI, on top. Christoph > > Sincerely yours, > > Victor > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > 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/04db5f31-d490-4c0b-9dbd-4b6a3e95bf64n%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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/CAHG27e5n94W8GtshAz5AWKSR62gd7nZgXFYt5dMNNfi1BgZf4Q%40mail.gmail.com.
