VMD-L Mailing List
From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Sat Jun 02 2018 - 20:07:26 CDT
- Next message: Rune Thomas Kidmose: "problem with mol IDs when running script from same VMD session."
- Previous message: tclick_at_nctu.edu.tw: "NAMD and FFTK on a Mac"
- In reply to: tclick_at_nctu.edu.tw: "NAMD and FFTK on a Mac"
- Next in thread: JC Gumbart: "Re: NAMD and FFTK on a Mac"
- Maybe reply: JC Gumbart: "Re: NAMD and FFTK on a Mac"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
Can you try NAMD 2.11?
Best,
JC
> On Jun 1, 2018, at 8:24 AM, <tclick_at_nctu.edu.tw> <tclick_at_nctu.edu.tw> 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
>
>
> <Mail Attachment>
- Next message: Rune Thomas Kidmose: "problem with mol IDs when running script from same VMD session."
- Previous message: tclick_at_nctu.edu.tw: "NAMD and FFTK on a Mac"
- In reply to: tclick_at_nctu.edu.tw: "NAMD and FFTK on a Mac"
- Next in thread: JC Gumbart: "Re: NAMD and FFTK on a Mac"
- Maybe reply: JC Gumbart: "Re: NAMD and FFTK on a Mac"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
