Then the ion-solvent LR interaction is included in ion-solvent SR term in g_energy, am I correct? But what means the LR term that appears when I use rlist< rcoulomb?
Thanks David. Alexandre Suman de Araujo [EMAIL PROTECTED] UIN: 6194055 IFSC - USP - São Carlos - Brasil David van der Spoel wrote: > Alexandre Suman de Araujo wrote: >> I´m performing a simulation of an ion in water (TIP3P) using reaction >> field. I define energy_grps = ion sol in my .mdp file. >> >> When I use rlist = rcoulomb, no LR terms appear in g_energy list. >> When I use rlist < rcoulomb, these LR terms appear. >> >> So, the LR terms obtained using reaction field is the contribution of >> implicit solvent between rlist and rcoulomb or the contribution of >> implicit solvent beyond rcloumb, as is said in GMX manual and other >> reference texts? >> >> Thanks >> > No, the LR energy is still the directly computed energy between the R*. > > The reaction field effect is implicit in the Coulomb potential, except > when you have larger molecules and an exclusion correction term is added. > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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