Good evening,
I was hoping to clarify something from the Amber file formats page
(
http://ambermd.org/formats.html). Under improper dihedrals, there is a
note written as follows:
"Important note: all general type improper dihedrals (e.g. x -x -ct-hc)
should appear before all specifics (ct-ct-ct-hc) in the parm list.
Otherwise the generals will override the specific with no warning."
I infer that this means that if one used the symbol "x" for the improper
dihedral atom label (like IPT), it would encompass all atom types?
I beg pardon if this is obvious, but trying to problem-solve why a
system that should be planar does not remain so.
--
Dr. Robert Molt Jr.
r.molt.chemical.physics.gmail.com
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Received on Wed Apr 06 2016 - 14:30:03 PDT
