[gmx-users] Getting Fatal Error while running simulation of Protein-Ligand complex, at the stage of generating nvt.gro

[REMYA R]

Dear sir,

I am getting error  while running simulation of Protein-Ligand complex ,
usong GROMOS force field, spc water model  at the equilibration phase of
bevan lab tutorial for protein-ligand simulation, version 4.6.1 (
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/complex_old/06_equil.html
)

Here below I am pasting some information from em.log
 D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 48020.5


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

 Computing:         Nodes     Number     G-Cycles    Seconds     %
-----------------------------------------------------------------------
 Domain decomp.        15        152       11.010        2.4     4.9
 DD comm. load         15          1        0.004        0.0     0.0
 Send X to PME         15        125        0.069        0.0     0.0
 Comm. coord.          15        125        5.553        1.2     2.5
 Neighbor search       15        125       21.088        4.6     9.4
 Force                 15        125       21.412        4.6     9.6
 Wait + Comm. F        15        125       20.474        4.4     9.2
 PME mesh               9        125       19.929        4.3     8.9
 Wait + Comm. X/F       9                  31.486        6.8    14.1
 Wait + Recv. PME F    15        125        1.507        0.3     0.7
 Constraints           15        249        1.062        0.2     0.5
 Comm. energies        15        125        2.644        0.6     1.2
 Rest                  15                  87.106       18.9    39.0
-----------------------------------------------------------------------
 Total                 24                 223.343       48.4   100.0
-----------------------------------------------------------------------
-----------------------------------------------------------------------
 PME redist. X/F        9        250        4.982        1.1     2.2
 PME spread/gather      9        250        6.790        1.5     3.0
 PME 3D-FFT             9        250        5.999        1.3     2.7
 PME solve              9        125        2.152        0.5     1.0
-----------------------------------------------------------------------

Parallel run - timing based on wallclock.

               NODE (s)   Real (s)      (%)
       Time:      2.016      2.016    100.0
               (Mnbf/s)   (GFlops)   (steps/hour)
Performance:    337.723     47.730       223242.7
Finished mdrun on node 0 Thu Apr 14 19:38:14 2016

I am new user for this simulation, could you please help me to rectify this
error.Below I am pasting the error message that I got,
*Fatal error:*
A charge group moved too far between two domain decomposition steps
This usually means that your system is not well equilibrated

Thank you in advance