Dear Christoph, Thank you very much for your help.
Best regards, Victor пятница, 30 сентября 2022 г. в 19:11:49 UTC+3, Christoph Junghans: > 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 VOTСA 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/66c3ab6e-f51d-4364-9c6e-e40dd8e61c5dn%40googlegroups.com.
