Hi all :) I am working on a system where I have a large charged dye molecule, a charged counterion, and water as the solvent.
The atomistic simulations are good, and yet when i force match the interactions, any interaction with the counterion (counterion-counterion, dye-counterion etc) all show a force profile of peaks and wells at around 10^13 and 10^-13! I thought maybe it was the -rerun part, so I deleted all the charges in my topology before re-running, since i thought it was the charge that was an issue, and yet it is still doing this! Does anyone know what the problem is? Is there a certain way to deal with charged molecules when force matching? Many thanks! Romnik p.s. if you need to look at any files, just let me know so I can attach them -- 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. For more options, visit https://groups.google.com/d/optout.
