[gmx-users] position restraints

hugo verli hugo at acd.ufrj.br
Thu Mar 14 18:40:27 CET 2002


I have a doubt about position restraints. 
First, in the posre.itp, what is the unity of the fx, fy and fz forces? J, kJ or
something different?
Second, I want to make position restraints in minimization process. So I used:

define = -DPOSRE

I need to use 

constraints = hbonds, all-bonds, h-angles or all-angles (and so I should use a
constraint_algorithm, ok?)

or I can use 

constraints = none ?

Thanks very much for any help and sorry if my questions are too obvious.


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