[gmx-users] About k20

[Justin Lemkul]

On Mon, Apr 8, 2013 at 8:58 PM, 陈照云 <chenzhaoyun06 at gmail.com> wrote:

> Hi!
>    I want to improve my mdrun performance with k20.But there is something
> wrong.
>   My gromacs version is 4.6.1. My openmm version is 5.0.1. The wrong
> message is "include could not find load file:  ../contrib/BuildMdrunOpenMM"
>    Can the openmm version match k20?
>

OpenMM is barely supported, and probably doesn't even build right in
version 4.6.1. Note that OpenMM was only needed in the 4.5.x series for
GPU-compatible implicit solvent calculations. Version 4.6 introduced native
GPU support for explicit-solvent simulations. You still need OpenMM for
implicit-solvent simulations, but I would be very surprised if it even
built. There is some work going on in the development branch to fix OpenMM
support, but in the long run, it will be completely dropped in favor of
native Gromacs code.

-Justin

-- 

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)
231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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