[gmx-users] constraints

[Alessandra Villa]

Hi

On Thu, Dec 19, 2019 at 3:41 PM Maria Luisa <ml.perrotta at itm.cnr.it> wrote:

> Dear users,
> I want to constraints a group of molecules inside a tri-layer structure.
> How can I label and fix these molecules ?
>
>
Depends on the problems, but to fix atoms to a reference position, you can
use position restraints
(
http://manual.gromacs.org/documentation/current/reference-manual/functions/restraints.html?highlight=restrain
)
, you can fix the position of all atoms, some atoms or the center of mass
(in that case one need to define a virtual site).

Best regards
Alessandra




> Thanks for your attention
>
> Maria Luisa
>
>
> Maria Luisa Perrotta
> Ph.D Student, CNR-ITM
> via P.Bucci, 87036 Rende (Cs)
> Italy
> email: ml.perrotta at itm.cnr.it
>
>
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