[gmx-users] LINCS error

[Justin A. Lemkul]

Yongchul Chung wrote:
> Hi all,
> 
> I am trying to simulate 100 molecules of n-alkane molecules but keep 
> receiving LINC errors.
> When I completed steepest descent I received following msg:
> 
> Steepest Descents converged to Fmax < 500 in 819 steps
> Potential Energy  =  1.7174361e+05
> Maximum force     =  4.4903098e+02 on atom 172
> Norm of force     =  3.0003010e+01

<snip>

> -------------------------------------------------------
> Program mdrun, VERSION 4.0.2
> Source code file: constr.c, line: 136
> 
> Fatal error:
> Too many LINCS warnings (3821)
> 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
> -------------------------------------------------------
> 
> Can anyone help me to navigate this issue?

First port of call:

http://www.gromacs.org/Documentation/Terminology/Blowing_Up

-Justin

> Thanks
> -- 
> Yongchul "Greg" Chung
> Graduate Student
> Dept. of Chemical Engineering, Case Western Reserve University
> 
> 
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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