Dear Justin, Thanks for your educational answers.
> Coulombic interactions fail at short distances; you probably need to apply I was afraid of that... somehow removing shells from the cores in the initial structure have let it "functionally" work (with not yet reasonable results). > Thole screening to avoid polarization catastrophe. Ions are particularly > problematic in this regard. I've seen this mentioned in the Manual, but hadn't ever hit GROMACS specific details on how to apply polarization in the input files. The only source I could locate is within the GROMACS package, under the name "sw.itp". It does exclusively implement the so called "water polarization" model -at least I think so. Can you please direct me to a source from which I could learn how to polarize GROMACS? I was'not lucky on the Internet and, indeed, even at the GROMACS site or Manual (neighter application examples nor file format descriptions). I appreciate your help so much. With regards, toma -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
