[gmx-users] mdrun

[leila karami]

dear chris

I did EM :

Steepest Descents did not converge to Fmax < 2000 in 101 steps.
Potential Energy  = -3.2421097e+05
Maximum force     =  1.4766100e+04 on atom 1441
Norm of force     =  2.5146213e+02

I am sure that  constraints=none during EM.

how do I increase  the LINCS/SHAKE iterations to the appropriate number?
 this is my em.mdp file

cpp                 =  /usr/bin/cpp
define              =  -DFLEX_SPC
constraints         =  none
integrator          =  steep
nsteps              =  100
;
;       Energy minimizing stuff
;
emtol               =  2000
emstep              =  0.01
nstcomm             =  1
ns_type             =  grid
rlist               =  1
rcoulomb            =  1.0
rvdw                =  1.0
Tcoupl              =  no
Pcoupl              =  no
gen_vel             =  no
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