[gmx-users] about position restraints in optimize

David van der Spoel spoel at xray.bmc.uu.se
Wed Sep 18 12:00:02 CEST 2002

On Wed, 2002-09-18 at 11:55, xu yechun wrote:
Hi all,
    When I use "define = -DPOSRE" in em.mdp(for optimization)  but
without the "posre.itp",  grompp and mdrun still run on with no error.
So I guess that "define = -DPOSRE" is no use for optimizing the system
and it is only useful for md. It is said that there is no position
restraints for protein in optimizing process. Is it true? Thanks in
It is used in the topology. (.top file). Check manual chapter 5. 

Xu yechun

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