Descriptor File Format
itor: improper torsion energy term

The itor improper torsion energy is the sum of Nimp terms where each term has the form:


kimp ( tijkl - to )2

where kimp is a force constant, tijkl is the current torsion angle spanned by atoms atomi, atomj, atomk and atoml and to is the equilibrium torsion angle. The torsion angle is calculated as a signed quantity so to can range from -3.142 radians (-180 degrees) to +3.142 radians (+180 degrees). The itor record in the descriptor has the form:

itor
Nimp

atomi
atomj
atomk
atoml
kimp
to

...
...
...
...
...
...

The itor record starts with the keyword itor followed by the number of improper torsions Nimp, then Nimp lines of six fields each: the four atoms that span a torsion angle atomi, atomj, atomk and atoml, the force constant kimp and the equilibrium value of the torsion angle to. The sign of the torsion is significant here. For example, the torsion spanned by atoms (1,2,3,4) has the same magnitude but is opposite in sign to the torsion spanned by (4,3,2,1).

Example:


itor 3
1079   1080   3   2   45461.7   0.6283
   2      3   6   5   45461.7   0.6283
   5      6   9   8   45461.7  -0.5236

An example of three improper torsion angles, the equilibrium angle is 0.6283 radians or 36 degrees for the first two and -0.5236 radians or -30 degrees for the last angle.


Details of Descriptor Records
intro
DES1
note
type
ivms
name
bond
mors
angl
angn
tors
itor
iton
nbn+
nbn-
ele+
ele-
vdw+
vdw-
abhb
noen
surf
stud
vlat
boun
lock

des format
arc format
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arcedit
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checkspider
des
elec2vlat

exam
mimesis
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mkchaindes
mkd3c
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mkr2cc
mksnac
mksnad
xmd3
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ympf

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