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.
- application/pdf attachment: Fitting.pdf