[gmx-users] how to restrain secondary structure?
jalemkul at vt.edu
Sat Nov 25 21:17:36 CET 2017
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.
> On 11/25/2017 09:02 PM, Justin Lemkul wrote:
>> Apply [dihedral_restraints] to the phi and psi torsions you want to
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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