[gmx-users] Energy minimisation

[JMandumpal]

Dear Justin,

Thanks for the response.


This is my input file (em.mdp) which contains parameters for doing energy minimisation. 

 cpp            = /lib/cpp
define         = -DPOSRES -DFLEX_
constraints    =  none
morse          =  no
integrator     = steep
nsteps         = 2000
; Energy minimizing
emtol          = 100
emstep         = 0.00001
nstcomm        = 1
ns_type        = grid
rlist          = 1.0
rcoulomb       = 1.0
rvdw           = 1.0
Tcoupl         = no
Pcoupl         = no



MY BOX DIMENSION, 20.1* 20.1* 20.1 ANGSTROM.


THIS IS THE THREAD WHERE I COLLECTED THE .mdp FILE FOR ENERGY MINIMISATION.

http://www.gromacs.org/component/option,com_wrapper/Itemid,84/





regards
Jestin 
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