[gmx-users] intermolecular distance restraint

Mark Abraham Mark.Abraham at anu.edu.au
Tue Apr 14 08:14:19 CEST 2009

warren deng wrote:
> Hi Gromacs users,
> In my simulation, I need to restrain distances between atoms on two 
> protein molecules. But the Gromacs manual on NOE seems to imply that the 
> atom indices belong to the same molecule type.
> So I am wondering whether it is possible to create distance restraint 
> between two molecule types in Gromacs?

Indeed. You will need to create a moleculetype that contains both/all 
the molecules of interest. Note that atom numbers within a moleculetype 
must be unique.


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