On 6/7/12 3:57 AM, lloyd riggs wrote:
Did you play with the time step? Just currious, but I woundered what
happened with 0.0008, 0.0005, 0.0002. I found if I had a good behaving
protein, as soon as I added a small (non-protein) molecule which rotated
wildly while attached to the protein, it w
t; Von: "Justin A. Lemkul"
> An: Discussion list for GROMACS users
> Betreff: [gmx-users] GPU crashes
>
> Hi All,
>
> I'm wondering if anyone has experienced what I'm seeing with Gromacs 4.5.5
> on
> GPU. It seems that certain systems fail ine
Hi All,
I'm wondering if anyone has experienced what I'm seeing with Gromacs 4.5.5 on
GPU. It seems that certain systems fail inexplicably. The system I am working
with is a heterodimeric protein complex bound to DNA. After about 1 ns of
simulation time using mdrun-gpu, all the energies be
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