Re: Re: Re:Re: Re: Re: Re: Dielectric Constant

From: Axel Kohlmeyer (
Date: Tue May 04 2010 - 08:03:08 CDT

> Here comes another question concerning the configure file.
> I always use the former parameters in the past, so i have no idea which is
> superior.
> Will you please tell me, between the above two groups marked in red,  which
> group of parameter is going to get more accurate electrostatic interaction?


which one is the correct one is determined by the force field
that you use. for the charmm force field the 1.0 scaling factor
is the correct one. it has scaled down 1-4 parameters on
some interactions in the parameter file explicitly. it is well
documented in the published literature.


> Cheers,
> Yandong,

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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