2009/10/30 Peter Schmidtke <pschmidtke.mmb.pcb.ub.es>:
> Thanks for the answer. Inherent question : The A & B coefficients are then
> given as a matrix of NTYPES x NTYPES, ntypes being the number of distinct
> atom types that exist in the system. They are sorted in increasing order in
> this matrix that is present in the prmtop file?
According to the documentation it's not NTYPES x NTYPES, it is
NTYPES*(NTYPES+1)/2), which you can verify by looking at a valid
prmtop file.
No particular ordering is imposed by CN1(ICO(NTYPES*(IAC(i)-1)+IAC(j)))...
--Tom
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Received on Fri Oct 30 2009 - 22:30:04 PDT
