Dear Community,

I faced an error when I used the Boltzmann inversion.pl script.

The error message as below,

Sequence 'C2,C2,C2,OCO' already exists for interaction 'Torsion' (function/property "CreateTerm") at -e line 274.

My molecular chain with beads is C2-C2-C2-C2-OCO-benzene-OCO-C2-C2-C2-C2 (attached picture). It seems like the reason of this error is came from the symmetry of molecule since the error message told me this torsion (C2,C2,C2,OCO) existed. Do anyone know how to fix this error.

Thanks in advance.

Leo Tai