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! :)
# 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! :)