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<DIV><FONT face=Arial size=2>Hi</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>I looked over the mailing list and found a
way to estimate LR <BR>coulomb energy of the ligand in my system (sol, lipid, TM
protein, ligand, ion).</FONT></DIV>
<DIV> </DIV><FONT face=Arial size=2>
<DIV><BR>> > E(lr) = E(lr) (ion-ion) + E(lr) (ion-rest) + E(lr)
(rest-rest)<BR>> > Setting the ion charge to zero will give you E(lr)
(rest-rest)<BR>> > setting the rest to zero will give you E(lr)
(ion-ion)<BR>> > but if you have only one ion that term will be zero. Do
check the charge<BR>> > correction to PME, as that may be different when
the total charge<BR>> > changes.<BR> <BR>I wonder where can I find
this “correction to PME”. Is it important to <BR>include correction
to PME term in estimation of LR coulomb energy? <BR> Will it
influence my calculation in significant way? </DIV>
<DIV>Michal</FONT></DIV></BODY></HTML>