[gmx-users] Steepest Descents converged to machine precision

nitu sharma sharmanitu35 at gmail.com
Mon Apr 27 12:20:39 CEST 2009

Dear mark

But how can it possible that starting structure is grossly broken , up to
infltegro first step I enquired my structure It looks fine but after doing
enegy minimisation step i saw that structure is disturbed
May be its due to restrain not working on protein . To apply position
restrain on protein I have edited posre.itp file with force constant 100000
and included it in topology file-
 Include forcefield parameters
#include "ffG53a6_lipid.itp"

#include "topol_A.itp"
#ifdef POSRES
#include "posre_A.itp

#include "topol_B.itp
#ifdef POSRES
#include "posre_B.itp

But its not working .
I am unable to understand why?

can u give me some idea about that?

NITU sharma
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