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<DIV><FONT face=Arial size=2>Thank you for comment. <BR>Could you please explain
why do I need more reruns.<BR>I’m looking for interaction ligand-protein, not
ligand-system.<BR> In may case:<BR>1 = LR (lig-lig) …
terms for rest, and prot = 0 <BR>2 = LR (prot-prot) …. terms for rest, and
lig = 0<BR>3 = LR (lig-lig) + LR (lig-prot) + LR (prot-prot)</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>LR (lig-prot) = 3 -1 -2 </FONT></DIV><FONT
face=Arial size=2>
<DIV><BR>For every rerun, for groups mentioned above, rest <BR>( which means
other groups than protein and ligand) , I assigned charges = zero.<BR>The LR
coulomb energy calculated using g_energy gives total LR coulomb energy for all
the groups with non zero charges, <BR>so it doesn’t involve any terms that came
from the rest groups with charges equal zero. <BR>Could you please
explain why do I need more reruns, I guess I missed something.</DIV>
<DIV>(I also include LR correction (-rerun -debug) in my calculations, my
estimated LR Coulomb</DIV>
<DIV>interaction energy for ligand-protein seems wrong. Elr =
1<EM>3.6</EM>)<BR>Thank you in advance. </DIV>
<DIV>Michal K.<BR></DIV></FONT></BODY></HTML>