[gmx-users] KALP15 in DPPC

[Justin Lemkul]

On 1/15/18 10:56 AM, negar habibzadeh wrote:
> tnx so much
>   i got nvt.tpr and now i want to run it but i am getting this error :
> Fatal error:
> Too many LINCS warnings (5258)
> 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 use position restraints on the lipid headgroups for P of DOPC . i add the
> following lines to the system topology after the #include "dopc.itp" line.
>
> #include "DOPC.itp"
>
> #ifdef POSRES_LIPID
> #include "lipid_posre.itp"
> #endif
>
> and i add the following line in nvt.mdp :
> define          = -DPOSRES_protein  -DPOSRES_LIPID  ; Position restraint
> for each protein and for DOPC P
>
> i created lipid_posre.itp :
>
> ; position restraint file for DOPC P
>
> [ position_restraints ]
> ;  i funct       fcx        fcy        fcz
>     20    1       0       0       1000
> ~
>
> i used position restraints for lipids but again when i want to run nvt  ,i
> get this error :
>
> Fatal error:
> Too many LINCS warnings (5258)
> 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
>
> how can i solve this problem ?

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

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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jalemkul at vt.edu | (540) 231-3129
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