[gmx-users] Simulation of Glass Surfaces?

[Justin Lemkul]

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
>>
>> 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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-- 
==================================================

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

==================================================