[gmx-users] Re: rvdw parameters (and other mdp stuff)

[Anton Feenstra]

Anton Feenstra wrote:
> 
> Graham Smith wrote:
> >
[..snip..]
> > intermolecular interactions were truncated at 11A, with the standard
> > correction for the interactions beyond that radius [ref to 1984 JACS
> > paper]. The ES interactions were quadratically feathered to zero over
> > the last 0.5A before the cutoff.

[..snip..]

> I would think their 'truncating' and 'feathering to zero' would imply:
> rlist                    = 1.1
> coulombtype              = Shift        ; changed from 'PME'
> rcoulomb-switch          = 0.5          ; changed from '1.05'
> rcoulomb                 = 1.1

Should actually be rcoulomb-switch = 0.6 (since 1.1-0.5=0.6)

-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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