[gmx-users] Dielectric constant during energy calculation

[David van der Spoel]

bharat v. adkar wrote:
> Dear Gromacs users,
> I want to know that during interaction energy calculation after md run, 
> what dielectric constant does groamcs use? Does it use the dielectric 
> constant specified in the mdp file or it uses distance dependant 
> dielectric constant. I have given dielectric constant 1 during md run, 
> but while calculation interaction energy between ligand and protein 
> after mdrun, i want to use distance dependant dielectric constant. I 
> went through the gromacs manual but could not get the clear picture. Is 
> there any way for the same?
No.


> Thanks
> Alok Sharma
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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