I have a question about simulating metal ions in aqueous solution at an infinite diluition: say I have a metal ion (such as Ca2+ or Mg2+) and about a thousand water molecules. I have to compensate the non zero charge of the system with negative ions? As I can understand the use of a reaction field can account for this fact and exist water models with force fields parametrized ad-hoc (J. Chem. Phys. 108,10220 (1998)). How about methods like Ewald or PME if I have a nonzero total charge? And if I need not use use long range electrostatics at all?
Thank you in advance Vincenzo Moreschini ---------------------------------------------------------------------------- Vuoi rendere inaccessibili agli altri i tuoi documenti riservati? Prova Ksek! Il potente software di cifratura di Interfree. Scopri le sue funzionalita': http://ksek.interfree.it/ Lo Staff di Interfree ---------------------------------------------------------------------------- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
