[gmx-users] Simulation of Glass Surfaces?

[AJ Lanphere]

Alright. Thank you very much for your assistance.


On Wed, Aug 6, 2014 at 11:16 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 8/6/14, 8:59 AM, AJ Lanphere wrote:
>
>> Alright, so that might not be an option for me. Can I configure the walls
>> to accomplish a similar result in 4.6.5?
>>
>>
> Not in the context of what you originally asked for.  The walls have to be
> defined as a type of material type, therefore the elements of the system
> interact with them and bounce off.  If that's not what you want, then no,
> the only approach is the flat-bottom restraint.
>
> -Justin
>
>
>
>> On Wed, Aug 6, 2014 at 10:30 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
>>
>>
>>>
>>> On 8/6/14, 8:28 AM, AJ Lanphere wrote:
>>>
>>>  I suppose I should have mentioned I'm using Gromacs 4.6.5. That section
>>>> of
>>>> the manual covers angular restraints, is that where I should be reading?
>>>> Sorry for asking potentially inane questions, I'm not very experienced
>>>> with
>>>> this sort of thing.
>>>>
>>>>
>>>>  You need 5.0 for flat-bottom potentials.
>>>
>>>
>>> -Justin
>>>
>>> --
>>> ==================================================
>>>
>>> Justin A. Lemkul, Ph.D.
>>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>>>
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>>> School of Pharmacy
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>>> University of Maryland, Baltimore
>>> 20 Penn St.
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> --
> ==================================================
>
> 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.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==================================================
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> Gromacs Users mailing list
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