VMD-L Mailing List

From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Wed Nov 18 2015 - 08:07:57 CST

Hi VMD users,

I am trying to parameterize a unnatural amino acid using FFTK. I am at the
dihedral fitting stage. I only have one new dihedral to fit.

What I find strange is that the QME plot has discontinuities. I ran the
Gaussian jobs with 5 degree step and 2 degree step, but both the times the
discontinuities persisted. Is this normal, or has someone else had this
issue as well?

I have attached the QME plot here.

Best regards,
Chitrak.