[gmx-users] NM and minimisation problems

Hua Wong wong at ebgm.jussieu.fr
Wed Feb 11 10:58:01 CET 2004

I try to do a normal mode analysis of a molecule. What interest me is just a part I suppose to be a hinge.
It is my first try so don't hit me too hard...
My first problem is minimization.
MDRUN output tell me energy is still high for a nm run
Maximum force: 3.76287e+04
So I want to minimise, using GROMACS CG. I have searched the manuals and the user archive and see that i have to remove all constraints. That's what I am trying to do now, but I still obtain
ERROR: constraints with Conjugate Gradients not implemented
ERROR: can not do Conjugate Gradients with constraints (3217)

what are the settings I have to disable in the .mdp file to run it smoothly?


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