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? 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.
