[gmx-users] Energy minimisation

[JMandumpal]

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

  
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regards
Jestin Mandumpal

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