OMEGA Release 2.5.1.4 OpenEye Scientific Software, Inc.

OMEGA, Release 2.5.1.4
More advanced rules may be included that alter the energy calculation for particular torsion angles. In these types
of torsion rules, a SMARTS pattern with associated map indices is still used to define the molecular environment in
which the rule is to be applied, but the sampled values appear on subsequent lines with one torsion angle per line. The
first number per line indicates the torsion angle, in degrees, that OMEGA must sample. If a second number follows a
torsion angle on the same line, the value is added to the total energy computed for that conformer. The following is an
example of an advanced torsion rule.
#experimental structure test
O=[C:1][NX3H:2][c:3]([cH,nH0])[nH:4]
0
180 10.0
4.2. Further specifications 21