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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Received on Wed May 15 2013 - 14:30:03 PDT
