Dear Justin,
It seems, the given link which was directed to a post where I got contents of
ENERGY MINIMISATION FILE ".mdp" in my previous mail is not the right one, so I
paste its content here.
*******************************************************************
Geraudis Mustelier gera at ict.cim.sld.cu
Wed Dec 12 20:00:03 CET 2001
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Hi
I would like to refine a model obtained with modeling by homology technique
from X-ray structures. So, I am treating to do an energy minimization. The
parameter values in .mdp file are:
;
cpp = /lib/cpp
define = -DPOSRES
constraints = none
morse = no
integrator = steep
nsteps = 2000
;
; Energy minimizing stuff
emtol = 100
emstep = 0.00001
;
nstcomm = 1
ns_type = grid
rlist = 1
rcoulomb = 1.0
rvdw = 1.0
Tcoupl = no
Pcoupl = no
gen_vel = no
***********************************************
regards
Jestin Mandumpal
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