[gmx-users] can we use large timestep for membrane GPU simulation?

Justin Lemkul jalemkul at vt.edu
Sun Apr 28 14:04:42 CEST 2013

On 4/28/13 6:15 AM, Albert wrote:
> Hello:
>   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.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list