2017-03-22 5:55 GMT-06:00 Rom <[email protected]>: > 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? That is more a question for Sikandar....
> > 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. -- 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. For more options, visit https://groups.google.com/d/optout.
