On 6/12/13 8:16 AM, Steven Neumann wrote:
So how come 1830 1-4 interaction? There should be 57 of 1-4 interactions....
Mark already told you this - interactions that exist are different from possible
interactions. You may have 57 interactions, but that's specific to your system
because of how many atoms there are (which is also independent of how many atom
types are used therein). grompp generates a bunch of information (a matrix of
possible interactions that could theoretically occur with N atom types); whether
or not it uses that information is not necessarily relevant.
-Justin
--
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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