[gmx-users] A simple question about reaction-field

[Alexandre Suman de Araujo]

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
asaraujo at if.sc.usp.br
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.
>