Dear all,
I want to have a protonated glutamine residue (GLH) at the C-terminus, but
it turns out that GLH is not defined in (any of the)
$AMBERHOME/dat/leap/prep/aminoct*.in files.
Two questions:
1) Has anyone developed parameters (i.e. charges) for this consistent with
ff99SB or ff12SB?
2) If not, would a 'simple' solution, in which I'd just add the atoms in
analogy to GLU and then manually change the charges similarly to the
changes between GLU in amino12.in and aminoct12.in, be OK? Or would
redeveloping the charges (e.g. with RED) be the only appropriate solution?
Thanks,
Marc
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Received on Fri Jun 01 2012 - 10:30:02 PDT
