Hi, I wanted to ask if there is any documentation on why tleap sets some
scee and scnb factors to 0. I could not find anything in the AMBER manual
about it. Jason Swails told me that it was used as a convention for
omitting 1-4 interactions but afaik the sign of the third index of a
dihedral already is used to indicate that:
http://ambermd.org/formats.html
"If the third atom is negative, this implies that the end group interations
are to be ignored."
Best,
Stefan
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Received on Wed Nov 22 2017 - 02:30:04 PST
