Hello all,
I am trying to model structures like pyrene or two connected benezene ring kind structures i am getting very postive energies and that too the contribution from torsion energies are very high. I tried pcff,cvff, Drieding force fileds also. What could be the error?? and how to model these type of structures.
for example :
Operation: minimize
Minimization Method/Stage:
CG (Fletcher-Reeves).
Step 1
Maximum derivative: 80.071
CPU Time 0:00:00
463.28 Potential (kcal/mol)
--------
2.53 Electrostatic
31.46 vdW Repulsive
-25.69 vdW Dispersive
0.00 Hydrogen Bond
8.30 Nonbond (Total)
--------
10.29 Angle
113.04 Bond
301.26 Torsion
0.01 Out-of-Plane