8. interaction lists in idef.h ([EMAIL PROTECTED])
Dear Will,
Have a look at
http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/gromacs_I.pdf
In idef there is the ilist array, with an element for each of the F_NRE
interaction types.
THis list is an 1D array of 1D arrays. Depending on how many atoms are
involved in a specific interaction (say n), these arrays are multiples
of n+1, where the first element is an index into an iparams and ifunc
array. The next elements are the actual atomnumbers in the simulations
involved in this interactions. The ifunc contains the function, the
iparams the parameter for that functions.
So if you want to have all the angles: loop though the ilist[F_ANGLE] in
steps of 4 (see sheet 6) to get all the atoms triples and their
interaction function (the same for all) and parameters (differnet for
different atoms combinations).
Hope this will help you a bit further,
Gerrit
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