[gmx-users] Lincs Warning

[Mark Abraham]

Samik Bhattacharya wrote:
> Hi all, i ma simulating a membrane protein, in which i am facing a 
> problem in the equilibration step. in the NVT equilibration when i am 
> running the mdrun command i am getting a msg like
> 
> Program mdrun, VERSION 4.0.5
> Source code file: constr.c, line: 136
> 
> Fatal error:
> Too many LINCS warnings (1966)
> 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
>  
> i cant understand how to fix the problem. where actually lies the error? 
> is it in the mdp file i am using? some suggestions will be really 
> helpful in this regard. Thank you all for the help in advance.

http://oldwiki.gromacs.org/index.php/Errors#LINCS.2FSETTLE.2FSHAKE_warnings

Mark