[gmx-users] CNT ROTATION

[Dr. Vitaly Chaban]

provided that pulling forces are normally selected (much) larger than
the genuine forces in the simulated system, unfavorable interactions
are unlikely to cause the observed effect. however, rotation is
probably somehow geared by pulling energy. i looked though the movie -
it is like a nice helicopter.


Dr. Vitaly V. Chaban


On Tue, May 27, 2014 at 11:55 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> On 5/27/14, 11:25 AM, ANDRES ADOLFO ORTEGA GUERRERO wrote:
>>
>> Hi Dr Vitaly ,
>>
>> First 3nm it is not half of any side, i used the external amino acids from
>> the channel as a reference gruop, and 3nm is the distance from the SWCNT
>> tip's to the channel, but 6nm from the COM, my box has 19 nm in Z axis,
>>
>
> From what you describe, it sounds simply like the pulling force causes the
> CNT to interact unfavorably with the protein, such that the biasing force
> cannot actually move the CNT along the desired axis, instead dissipating the
> force in some bizarre ways.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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