[gmx-users] restraint one part of protein

[Vy Phan]

thank you so much Justin

Tuong Vy

2015-05-26 20:40 GMT+09:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 5/26/15 6:58 AM, Vy Phan wrote:
>
>> Dear All,
>> I got the pdb file from protein Data Bank with some missing loop. I use
>> swissmodel to add the missing loop. In energy minimization step, I want to
>> relax these loops and restraint  the crystal structure. How can I generate
>> the restraint file?
>> Could someone help for this jobs?
>>
>>
> genrestr with a suitable index group.
>
> -Justin
>
> --
> ==================================================
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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> Department of Pharmaceutical Sciences
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> University of Maryland, Baltimore
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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