On 30/08/2011 11:52 PM, pawan raghav wrote:
g_lie calculates the deltaG= alpha(<Vl-s LJ>p - <Vl-s LJ>w) + beta(<Vl-s el>p - <Vl-s el>w) equation. But when calculating DGbind from g_lie it will ask for only one term at a time i.e. -Elj for either <Vl-s LJ>p or <Vl-s LJ>w and -Eqq for either <Vl-s el>p or <Vl-s el>w. My question is when using only <Vl-s LJ>p for -Elj and Vl-s el>p for -Eqq, how the LJ and EL terms calculated for ligand-water interaction or in vice-versa condition for ligand-protein interactions to complete the deltaG equation?
This is at least the third time you've asked the same question. Perhaps the problem is with the question, and not with the people who are choosing not to answer it? I expect people find the notation a barrier to understanding the question, particularly when it contains at least one typographical error. Notation is a two-edged tool - one wishes to use it to facilitate comprehension, not impede it.
Mark
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