[gmx-users] how to restrain secondary structure?

[Justin Lemkul]

On 11/25/17 3:15 PM, Albert wrote:
> thank you for the reply.
>
> May I ask which command should I use?
>
> I checked,
>
> gmx_mpi genrestr
>
> but I cannot find the option you mentioned.
>
> thanks a lot.
>

You have to write the restraints by hand or create a script that will do 
it for you. genrestr is not smart enough to do such things.

-Justin

>
> On 11/25/2017 09:02 PM, Justin Lemkul wrote:
>> Apply [dihedral_restraints] to the phi and psi torsions you want to 
>> restrain.
>>
>> -Justin
>>
>> -- 
>

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

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