[gmx-users] PME

Michal Kolinski mkolin at iimcb.gov.pl
Fri Apr 29 13:56:08 CEST 2005


I looked over the mailing list  and found a way to estimate LR 
coulomb energy of the ligand in my system (sol, lipid, TM protein, ligand, ion).

> > E(lr) = E(lr) (ion-ion) + E(lr) (ion-rest) + E(lr) (rest-rest)
> > Setting the ion charge to zero will give you E(lr) (rest-rest)
> > setting the rest to zero will give you E(lr) (ion-ion)
> > but if you have only one ion that term will be zero. Do check the charge
> > correction to PME, as that may be different when the total charge
> > changes.
I wonder where can I find this "correction to PME".   Is it important to 
include correction to PME term in estimation of LR coulomb energy?  
 Will it  influence my calculation in significant way? 
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