[gmx-users] LINCS WARRING PROBLEM

[Upasana Ray]

Step 824, time 1.648 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.041039, max 2.241032 (between atoms 585 and 587)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
    582    583   39.8    0.2015   0.1702      0.1530
    583    584   33.6    0.1882   0.1285      0.1230
    583    585   94.6    0.1746   0.1769      0.1330
    585    586   93.9    0.0904   0.1061      0.1000
    585    587   91.5    0.2102   0.3241      0.1000

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Program mdrun, VERSION 5.0.7
Source code file: /usr/local/gromacs-5.0.7/src/gromacs/mdlib/constr.c,
line: 224

Fatal error:
Too many LINCS warnings (1002)
If you know what you are doing you can adjust the lincs warning threshold
in your mdp file
or set the environment variable GMX_MAXCONSTRWARN to -1,
but normally it is better to fix the problem
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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