[gmx-users] LINCS constrain problem

[Osmany Guirola Cruz]

Hi people
 I am doing a simulation that crash in this point


        Step           Time         Lambda
          21400       42.80000        0.00000

   Rel. Constraint Deviation:  Max    between atoms     RMS
       Before LINCS         0.044788     78     79   0.005073
        After LINCS         0.000089     78     79   0.000017

   Energies (kJ/mol)
          Angle    Proper Dih.  Improper Dih.          LJ-14     Coulomb-14
    3.77103e+02    5.09252e+01    1.79995e+02    8.70622e+01   -5.05682e+02
        LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
    1.07451e+04   -7.79756e+04   -6.70411e+04    1.17705e+04   -5.52706e+04
    Temperature Pressure (bar)
    2.97720e+02    1.34275e+02


Step 21406, time 42.812 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max 0.000708 (between atoms 78 and 79) rms 0.000080
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
     78     79   39.7    0.1000   0.1001      0.1000


Step 21407, time 42.814 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max 0.000683 (between atoms 78 and 79) rms 0.000075
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
     78     79   37.7    0.1001   0.0999      0.1000

Step 21414, time 42.828 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max 0.000575 (between atoms 78 and 79) rms 0.000080
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
     78     79   37.4    0.1000   0.1001      0.1000


etc etc etc etc .... never stop filling all the free space on my hard disk
atom 78 are a N and 79 H... How can i solve this problem...
Thanks
Osmany