From: Brian Radak (brian.radak_at_gmail.com)
Date: Tue Aug 03 2021 - 07:25:07 CDT
Hi Jeff,
I actually never had time to try this myself. There could be a lot of small
issues with unusual features like dynamic lambda and topology reloading (my
top guess). I'll see if I can get access to namd3 binary and give it a go.
Cheers,
Brian
On Mon, Aug 2, 2021, 11:49 PM Jeff Comer <jeffcomer_at_gmail.com> wrote:
> PS: I tried to run the acetate constant pH example that ships with
> NAMD, lib/namdcph/examples/ace. For NAMD 3alpha8, I got a segmentation
> fault.
>
> On Mon, Aug 2, 2021 at 10:38 PM Jeff Comer <jeffcomer_at_gmail.com> wrote:
> >
> > It appears that constant pH simulations should be possible with
> > NAMD3alpha9 since thermodynamic integration is included. Has anyone
> > tried this? I have constant pH simulations that run with NAMD 2.14 (no
> > CUDA). These crash with the error "Floating point exception(core
> > dumped)" after the first constant pH switching iteration in
> > NAMD3alpha9. Has anyone encountered this?
> >
> > Thanks,
> > Jeff
> >
> > –––––––––––––––––––––––––––––––––––———————
> > Jeffrey Comer, PhD
> > Associate Professor
> > Department of Anatomy and Physiology
> > Kansas State University
> > Office: P-213 Mosier Hall
> > Phone: 785-532-6311
> > Website:
> https://urldefense.com/v3/__http://jeffcomer.us__;!!DZ3fjg!pYK0zGl1AjLKdvKWpTdanUC4C7cHJGWSr_Hw2Y-ctuSxE0XO477rJFtF6lxL9HkDbw$
> >
>
>
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