[gmx-users] exclusions

[Steven Neumann]

Thank you!

Steven


On Thu, Dec 5, 2013 at 6:03 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 12/5/13 12:57 PM, Steven Neumann wrote:
>
>> Thanks, I will apply harmonic bonds with whatever force constant then.
>> Would that speed up the performance with all exclusions and bonds?
>>
>
> Exclusions would make a big difference.  Bonds will not produce any
> noticeable change.
>
>
>  Does the increase of the force constant in posre.itp make the simulation
>> slower? I used Fx=Fy=Fz=30 000
>>
>>
> No.
>
>
> -Justin
>
> --
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> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
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> University of Maryland, Baltimore
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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