On Tue, 3 Jun 2014 17:58:11 -0400
Jason Swails <jason.swails.gmail.com> wrote:
> He didn't know
> > exactly though what happens. Aren't these parameters defined
> > explicitly in the .prmtop file so that NAMD could know how to
> > compute the vdW and electrostatics correctly, or does the code
> > override them?
> >
>
> My guess is that NAMD ignores the SCEE_SCALE_FACTOR and
> SCNB_SCALE_FACTOR sections of the prmtop and simply uses scee and
> scnb as input by the user. But that may have changed in recent
> versions.
I have just tested this with today's CVS version of namd and it still
ignores those flags.
--
Scanned by iCritical.
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Received on Wed Jun 04 2014 - 03:30:02 PDT
