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Topics - raspa666

#1
General / about the Torsion in molecule.def file
June 12, 2023, 09:14:10 AM
For example, in the 2-methylbutane.def, there is a section of '# Torsion n1-n2-n3-n4 type'

# Torsion n1-n2-n3-n4 type
0 1 2 3 TRAPPE_DIHEDRAL   -251.06  428.73  -111.85  441.27
4 1 2 3 TRAPPE_DIHEDRAL   -251.06  428.73  -111.85  441.27

How can we get the 4 value of  TRAPPE_DIHEDRAL(-251.06  428.73  -111.85  441.27)?
Is there a software that can output a data file containing this value?

Thank U! :)