[gmx-users] distance restraints between different chains

[Quyen V. Vu]

I think pulling code can solve the problem,
http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html#com-pulling

On Fri, Mar 20, 2020 at 12:04 PM Oscar Hernandez Alba <ahernandez at unistra.fr>
wrote:

> Dear all,
>
>
>
>      I am trying to run MD with a protein with four different chains. When
> I
> convert this structure to gromacs, I have four different molecules in the
> topology file. I would like to use distance restraints between specific
> atoms of different chains. I have created the itp file with the information
> of the atoms involved in distance restraints. However, when I run the MD
> simulation with distance restraints I always get the same error message : <
> you have inserted topology section "distance_restraints" in a part
> belonging
> to a different molecule than you intended to >. Can someone help me with
> this problem ? I do not what is the exact place of the <
> distance-restraints
> > section in the topology file.
>
>
>
>      Thank you very much.
>
>
>
>      Oscar
>
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