VMD-L Mailing List

From: tclick_at_nctu.edu.tw
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