In God We Trust
Hello Dear GMX users
I want to do MD on one peptide in water with gromacs 4.5.3.
I minimized and equilibrated my system in NPT and NVT for 50 ps , but when I 
do final mdrun it has load imbalance and when I try  -pd option it stops 
after 265 ps without any error massage !, can everybody help me.
Here is my mdp file . 
constraints         =  hbonds
integrator          =  md
dt                  =  0.002
nsteps              =  50000000
nstcomm             =  10
comm_mode           =  Linear
comm_grps           =  protein
nstxout             =  250
nstvout             =  1000
nstfout             =  0
nstcalcenergy       =  10
nstlog              =  1000
nstenergy           =  1000
nstlist             =  10
ns_type             =  grid
rlist               =  1.2
coulombtype         =  PME
rcoulomb            =  1.2
rvdw                =  1.4
fourierspacing      =  0.12
fourier_nx          =  0
fourier_ny          =  0
fourier_nz          =  0
pme_order           =  4
ewald_rtol          =  1e-5
optimize_fft        =  yes
energygrps          = protein  SOL 
     
 
; Berendsen temperature coupling is on in three groups
Tcoupl              =  v-rescale
tau_t               =  0.1       1      
tc-grps      =  protein   bulk    
ref_t               =  300       300        
; Pressure coupling is  on
Pcoupl              =  parrinello-Rahman 
tau_p               =  1
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is on at 300 K.
gen_vel             =  yes
gen_temp            =  300.0
gen_seed            =  173529


Many thanks in advance for your help and your reply.
Yours truly 
Karim Mahnam
Institute of  Biochemistry  and  Biophysics (IBB)
Tehran University 
P.O.box 13145-1384
Tehran 
Iran 
http://www.ibb.ut.ac.ir/
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