Date: Fri Jun 01 2018 - 07:24:41 CDT

I am attempting to run FFTK on a Mac (macOS 10.13.4, 32 Gb). Charge
optimization works well, but when I attempt to perform bond
optimization, it hangs on me. I start with a round of simulated
annealing (T: 25, Tsteps: 25, Iter: 40). Initially, NAMD runs but
after a couple of iterations [e.g., Optimizing(Iter:2)], it hangs and
doesn’t advance any further. I have encountered this problem with a
different molecules, but I am successful in my endeavors if I run in
Linux. I am using VMD 1.9.4a 2017-12-21 and NAMD 2.12 on both the Mac
and on Linux.

Any suggestions on how to correct this?

Timothy H. Click, Ph.D.
Dept. of Biological Sciences and Technology
National Chiao Tung University