From: Jeff Comer (jeffcomer_at_gmail.com)
Date: Mon Aug 02 2021 - 22:47:53 CDT
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
>
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