2014-06-27 1:54 GMT+02:00 Justin Lemkul <jalemkul at vt.edu>: > If the force field you're using uses U-B angles, you should stick to that. > If you don't need the cross-term, just specify ub0 and kub as zero, while > leaving sensible values for theta0 and ktheta. Well so I did and I still get this error...