I am doing the energy minimization of a protein using the following keywords in
em.mdp file-
cpp = /usr/bin/cpp
define = -DFLEX_SPC
constraints = none
integrator = steep
nsteps = 3000
;
; Energy minimizing stuff
;
emtol = 1000
emstep = 0.01
nstcomm = 1
ns_type = grid
rlist = 1
coulombtype = PME
rcoulomb = 1.0
rvdw = 1.0
Tcoupl = no
Pcoupl = no
gen_vel = no
-----------------------------------------------------------------
I am getting the ouput as following---------
Steepest Descents converged to machine precision in 67 steps,
but did not reach the requested Fmax < 1000.
Potential Energy = -4.0967048e+06
Maximum force = 3.7720719e+04 on atom 5530
Norm of force = 1.7014005e+02
-----------------------------
Can anybody suggest what changes I can make
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