[gmx-users] MD with RMSD restraint

Mark Abraham Mark.Abraham at anu.edu.au
Sat May 16 04:14:20 CEST 2009

Sam Moors wrote:
> Hi gmx users/developers,
> I would like to do a molecular dynamics simulation with a restraint on 
> the backbone RMS deviation from a reference structure.
> Does anybody know if this is possible?

Not exactly as you describe, but you should read the section in chapter 
4 of the manual and see for yourself.

> If yes, could you explain how to do it?
> If no, what would be the easiest way to implement this in gromacs?

It could be done, but I'm not sure it's worth the effort.


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