On Tue, Mar 17, 2015 at 10:45 AM, Him Shweta <shwetahim.gmail.com> wrote:
> Hello,
>
> I want to calculate the electrostatic interaction energy for a DNA-Ligand
> system in TIP3P water.
> where, E=k·q1·q2/r and k (=1/4πε) and value of k = 332.24 for
> converting the energy in Kcal/mol.
> Here i want to know that dielectric constant that will be used for
> dna-ligand in TIP3P water system is (~60). So, am i right that the
> final E=k·q1·q2/r*60
>
No. The dielectric constant used in explicit solvent calculations is 1.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Mar 17 2015 - 08:30:02 PDT
