[gmx-users] Energy Minimisation

[Ravi Kumar Venkatraman]

*Dear all,
             I am trying to minimize the energy of the single molecule
using gromacs. I tried with the following mdp

; VARIOUS PREPROCESSING OPTIONS FOR ENERGY MINIMIZATION OF ISOLATED MOLECULE
include                  =
define                   =

; RUN CONTROL PARAMETERS
integrator               = steep
nsteps                   = 5000
init_step                =

; ENERGY MINIMIZATION OPTIONS
emtol                    = 10
emstep                   = 0.01
nstcgsteep               =
nbfgscorr                =
nstcheckpoint            = 100
nstlog                   = 100
nstenergy                = 1

; SIMULATED ANNEALING
annealing                      = no
annealing_npoints        =
annealing_time             =
annealing_temp            =

But it shows the following error,
                                                  ERROR: The cut-off length
is longer than half the shortest box vector or
 longer than the smallest box diagonal element. Increase the box size or
decrease rlist.

 I have not included any the cut-off in the mdp file, but it still shows
the error. Am I supposed to include something to mdp to run single molecule
energy minimisation.


Thank you*

*With Regards,
Ravi Kumar Venkatraman,
IPC Dept., IISc,
Bangalore, INDIA.

+91-9686933963.*
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