[gmx-users] problem with EM

[Ali Alizadeh]

Dear All users

I want my energy minimization of my system is converged to considered
value, when i do it,

It is converged because it reachs to Fmax and i see this message :

Steepest Descents converged to Fmax < 10 in 31702 steps
Potential Energy  = -1.6531438e+03
Maximum force     =  9.8014317e+00 on atom 162
Norm of force     =  2.9060462e+00

my result:

http://alichemical.persiangig.com/document/em.jpg

When i represent profile of potential energy by g_energy, i can't see
my considered results,

I should reach this result that this link is related to it,

http://alichemical.persiangig.com/document/11.jpg

my system contains only water(512 molecules) , OPLS-AA ,TIP4P

; minim.mdp

define          =
integrator	= steep		
nsteps		= 500000		
dt		= .002		
emtol		= 10.0  	
emstep          = 0.001

nstlist		= 1	
ns_type		= grid		
rlist		= 1		
coulombtype	= PME		
rcoulomb	= 1		
rvdw		= 1	
pbc		= xyz 		


-- 
Sincerely

Ali Alizadeh