[gmx-users] Hello Regarding Lincs error

[Justin Lemkul]

On 9/18/14 4:53 AM, Ujwala Patil wrote:
> Hello I am doing simulation of   dioxane+ water system
> during energy minimization i got error
> Too many LINCS warnings (1337)
> 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
>
> my em.mdp file is
>
> integrator  = steep      ;
> emtol       = 500.0
> emstep      = 0.01
> nsteps      = 500
>
> nstlist     = 1.4
> ns_type     = grid
> rlist       = 1.0
> coulombtype = PME
> rcoulomb    = 1.0
> rvdw        = 1.4
> constraints = none
> pbc         = xyz
>
>
> i have  seen some  similar type of error
>
> but not able to fix
>
> please help me to solve the problem
>

If energy minimization fails in this way, it means either (1) the topology is 
unsound or (2) you have serious atomic clashes in the system that cannot be 
resolved.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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