[gmx-users] can we use large timestep for membrane GPU simulation?
jalemkul at vt.edu
Sun Apr 28 14:04:42 CEST 2013
On 4/28/13 6:15 AM, Albert wrote:
> I am watching Eric online Gromacs GPU webminar these days. I notice that he
> talked about introduce large timestep (5fs) for GPU simulations on a water
> system. I am just wondering, can we also introduce such big time step for
> membrane system if we are going to run the job in Gromacs?
The key to using a 5-fs timestep is constraining all bonds and using virtual
sites. If you do this, you can use such a timestep with just about any system.
> What's more, Eric also shown the GLIC ion channel simulation with 150,000 atoms.
> E5-2690+GTX Titan can get up to 38ns/day. But he didn't talked about what's the
> timestep and cutoff.
Can't comment on this part.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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