[gmx-users] Restraining two Macromolecules

[Arman Mahboubi Soufiani]

Dear Justin,

I appreciate your rapid response.

BR

Arman
On Thu, Oct 18, 2012 at 1:25 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/17/12 5:46 PM, Arman M. Soufiani wrote:
>
>> Dear Gromacs users,
>>
>> It might seem a simple problem, however, I could not find a correct way to
>> define two restrained groups in my .mdp file.
>> If I include the following an error appears that notifies me that I am not
>> able to define two restraints!
>>
>> define = -DPOSRES_1
>> define = -DPOSRES_2
>>
>> Do I need to make an index for the collection of the atoms of both groups
>> and then use one define position restraint for them?!
>>
>
> Restraints can only be applied per [moleculetype] and thus you cannot use
> an index group to merge two separate [moleculetype] entries or attempt to
> apply restraints in this way.
>
>
>  If yes, I would be happy if you direct me how should I embed it in the
>> .mdp
>> file?
>>
>>
> You can define any number of statements on one line:
>
> define = -DPOSRES_1 -DPOSRES_2
>
> -Justin
>
> --
> ==============================**==========
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
>
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