2009/10/31 Tom Joseph <ttjoseph.gmail.com>:
> 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.
To be clear, I was referring to the LENNARD_JONES_ACOEF,
LENNARD_JONES_BCOEF, etc blocks. The NONBONDED_PARM_INDEX, which
indexes these arrays, is indeed NTYPES x NTYPES in length.
--Tom
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Received on Sat Oct 31 2009 - 08:30:03 PDT
