[gmx-users] Simulation of Glass Surfaces?
jalemkul at vt.edu
Wed Aug 6 17:16:38 CEST 2014
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.
> 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
>>> this sort of thing.
>> You need 5.0 for flat-bottom potentials.
>> 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
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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
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