From: JC Gumbart (
Date: Sat Jun 02 2018 - 20:07:26 CDT

Can you try NAMD 2.11?


> On Jun 1, 2018, at 8:24 AM, <> <> wrote:
> 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
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