[gmx-users] energy minimization

[subarna thakur]

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


      The INTERNET now has a personality. YOURS! See your Yahoo! Homepage. http://in.yahoo.com/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20091210/b8a65350/attachment.html>