> I wasn't talking about parm.dat or frcmod files, but rather the final prmtop.
I know, but I was thinking the same '3rd atom ist the central one'
convention likely appears in prmtop too: hmm, maybe it doesn't matter
once the match is made.
> As it happened, the improper dihedrals I added I couldn't
> specify there anyway; they're the ones I emailed the list about the
> other day which span residue boundaries in unconventional ways.
The impropers from parm.dat/frcmod should be easily applied at residue
boundaries - the problem with residue boundaries is just in the unused
legacy prep.in format.
Bill
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Received on Mon Jul 06 2009 - 09:56:45 PDT
