[gmx-users] about position restraints in optimize

[David van der Spoel]

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
advance.
It is used in the topology. (.top file). Check manual chapter 5. 

Xu yechun


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________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
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