# [gmx-users] LINCS constrain problem

Osmany Guirola Cruz osmany.guirola at cigb.edu.cu
Thu May 12 10:33:48 CEST 2005

```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

```