[gmx-users] mdrun error

[Sheetal Arora]

I am trying to run the simulation of protein ligand complex.
But after running the mdrun by giving command-"grompp –f md.
mdp –c pr.gro –p trp.top –o md.tpr "
and then "nohup mdrun –deffnm md & "
the md.log file is showing the following message-
Step 11  Warning: pressure scaling more than 1%, mu: 1.01684 1.01684 1.01684

Step 13  Warning: pressure scaling more than 1%, mu: 0.947161 0.947161
0.947161

Step 14  Warning: pressure scaling more than 1%, mu: 1.01207 1.01207 1.01207

Step 15  Warning: pressure scaling more than 1%, mu: 1.18248 1.18248 1.18248

Step 16  Warning: pressure scaling more than 1%, mu: 0.867467 0.867467
0.867467

Step 16, time 0.032 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max 0.099556 (between atoms 1396 and 1398) rms 0.028595
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
     21     23   30.8    0.1740   0.1569      0.1470
     38     40   32.0    0.1740   0.1583      0.1470
     54     56   33.0    0.1740   0.1588      0.1470
     56     57   30.6    0.1810   0.1623      0.1530
     67     69   31.4    0.1740   0.1568      0.1470
    104    106   32.6    0.1740   0.1588      0.1470
    106    107   31.1    0.1811   0.1632      0.1530
    216    218   31.8    0.1741   0.1584      0.1470
I am attaching my md.mdp file.Please help me in this regard.

-- 
Sheetal Arora
M.Tech(Biotechnology & Medical Engg)

NIT Rourkela
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