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 Wed May 15 2013 - 16:30:02 PDT
