[gmx-users] OpenMM does not support -reg

[Justin Lemkul]

On 10/16/12 9:38 AM, venkatesh s wrote:
> Respected gromacs people,
>                                       while running mdrun-gpu -v -deffnm
> nvt  Following error i got , I searched in net forums and  gmx-users
> mailing list   but ..?
> So Kindly provide solution for that      (grompp nvt step  i completed )
>
>
>
> Program mdrun-gpu, VERSION 4.5.5
> Source code file:
> /opt/softwares/compile/gromacs-4.5.5/src/kernel/openmm_wrapper.cpp, line:
> 618
>
> Fatal error:
> OpenMM does not support (some) of the provided interaction type(s)
> (Position Rest.)
>

You can't use position restraints when running on GPU.

-Justin

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

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