CCL: Re: Dielectric in Charmm

[Michael Brunsteiner <m.brunsteiner %-% at %-% ucl.ac.uk>]

"Xiang(Simon) Wang" wrote:
 >
 > Dear CCLers,
 >
 > When setting up the dielectric constant in charmm, what's the difference
 > between [ EPS real ] and [ E14Factor real ]?
 i believe that E14Factor only applies to 1-4 interactions,
 i.e. interactions between atoms in the same molecule separated by
 three bonds ... however, it is questionable to set these parameters
 to a value other than one anyway ...
 i'd always let EPS = E14Factor = 1.0 and use Ewald summation.
 mic
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 Writing software is more fun than working.
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 Michael Brunsteiner
 Centre for Theoretical and Computational Chemistry
 University College London
 20 Gordon Street, London WC1H 0AJ,  U.K.
 mailto:m.brunsteiner %-% at %-% ucl.ac.uk
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