[gmx-users] Again on restrained EM
Ivano.Eberini at unimi.it
Tue Apr 30 18:36:06 CEST 2002
as I told you in my previous mail, I am trying to follow a multistep EM
protocol 'in vacuo' for a protein obtained by homology modelling.
I need to run, as first step, a steepest descent EM with all atoms of
the backbone and active site residues held fixed (i.e., a side chain
minimization), so I was wondering if I could use a posre.itp file
containing all the backbone and active site atoms with an isotropic
constant force (1000 kJ mol^-1 nm^-2).
[ position_restraints ]
; atom type fx fy fz
1 1 1000.0 1000.0 1000.0
Is it correct or have I got to follow another procedure?
I apologize if this is a trivial question, but I am an absolute beginner.
Thanks and best regards,
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