Thanks for the info and link.
On Wed, May 15, 2013 at 7:18 PM, Jason Swails <jason.swails.gmail.com>wrote:
> I had put together a prmtop reference for myself recently. It's attached
> here in the hopes it will be helpful. (It's an appendix from my
> dissertation ripped out of context and re-compiled as a standalone tex
> document, so there may be errors). The website Hai pointed you to probably
> has enough information, but I think my document is a little bit more
> thorough.
>
> HTH,
> Jason
>
>
> On Wed, May 15, 2013 at 5:13 PM, David Winogradoff <dwino218.gmail.com
> >wrote:
>
> > There are several flags within the prmtop files that I understand, but I
> > would like to gain a better understanding of the Lennard Jones
> coefficient
> > flags.
> >
> > After the following lines:
> >
> > %FLAG LENNARD_JONES_ACOEF
> > %FORMAT(5E16.8)
> >
> > there appears to be a matrix of numbers, which I'm guessing is an n x n
> > matrix put into a 5-column format. I am also guessing n is the number of
> > unique atom-types present. Beyond these guesses, I do not know.
> >
> > Could someone provide an explanation for how to interpret these flags, or
> > provide a link where an explanation may be found?
> >
> > Thanks,
> > David Winogradoff
> > ~~~~~~~~~~~~~~~~~
> > Graduate Student
> > University of Maryland
> > College Park
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> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
>
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Received on Thu May 16 2013 - 06:30:02 PDT
