[gmx-users] carbon nanotube - ifnite in length ?

[Steven Neumann]

Thank you. Would both be equal in terms of gaining computational time?

Steven


On Thu, Oct 10, 2013 at 2:46 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/10/13 9:39 AM, Steven Neumann wrote:
>
>> And also ... my tube has 1200 atoms and I wish to apply [ exclusions ] -
>> is
>> there any gmx tool to exclude interactions within the given molecule so 1
>> with all 1200, 2 with all 1200...etc... 1200 with all 1200?
>>
>>
> No, but it's a simple script to write since you just iterate through a
> counter.  Alternatively, just use a [nonbond_params] directive to set the
> interactions of the atoms to zero (unless they have charges, in which case
> you do need [exclusions]).
>
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
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>
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> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> | (410)
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