[gmx-users] restraint

[Mouri Ahmed]

Dear Sir,

Thanks for the quick response.

Best Regards
Mouri

On Tue, Oct 25, 2016 at 9:12 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/25/16 6:11 AM, Mouri Ahmed wrote:
>
>> Dear Dr. Justin,
>>
>> Thank you very much for the help.
>>
>> In the gromacs tutorial, protein and ligand are being pulled away from
>> each
>> other.
>>
>> In the pull_md.mdp file, which option I need to change to make them close?
>>
>>
> A negative pull rate pulls the two species closer together.  A zero pull
> rate keeps them at a specified distance.
>
> -Justin
>
>
>
>> Best Regards
>> Mouri
>>
>> On Tue, Oct 25, 2016 at 8:54 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>>
>>
>>>
>>> On 10/25/16 5:24 AM, Mouri Ahmed wrote:
>>>
>>> Hi
>>>>
>>>> I want to use distance restraint between protein and ligand in gromacs.
>>>>
>>>> I am confused with the problem.
>>>>
>>>> Anyone have any ideas?
>>>>
>>>>
>>>> Use the pull code.
>>>
>>> -Justin
>>>
>>> --
>>> ==================================================
>>>
>>> Justin A. Lemkul, Ph.D.
>>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>>>
>>> Department of Pharmaceutical Sciences
>>> School of Pharmacy
>>> Health Sciences Facility II, Room 629
>>> 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 629
> 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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