[gmx-users] NVT LINCS Warning

[Dallas Warren]

http://www.gromacs.org/Documentation/Errors#LINCS.2fSETTLE.2fSHAKE_warnings

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a nail.
On Thu, 15 Nov 2018 at 22:46, <zaved at tezu.ernet.in> wrote:
>
> Dear Gromacs Users
>
> I am trying to simulate glucose molecule and for that I am utilizing the
> gromos53a6carbo ff downloaded from
> http://www.gromacs.org/Downloads/User_contributions/Force_fields.
>
> After an successful energy minimization step, the NVT equilibration is
> throwing error messages and the equilibration is getting killed.
>
> Following is the error message (repeated no. of times):
> Step 0
> Step 83, time 0.166 (ps)  LINCS WARNING
> relative constraint deviation after LINCS:
> rms 0.000606, max 0.002103 (between atoms 16 and 17)
> bonds that rotated more than 30 degrees:
>  atom 1 atom 2  angle  previous, current, constraint length
>      16     17   46.6    0.1001   0.0998      0.1000
>      16     17   46.6    0.1001   0.0998      0.1000
>      16     17   46.6    0.1001   0.0998      0.1000
>      16     17   46.6    0.1001   0.0998      0.1000
>      16     17   46.6    0.1001   0.0998      0.1000
>      16     17   46.6    0.1001   0.0998      0.1000
>      16     17   46.6    0.1001   0.0998      0.1000
>      16     17   46.6    0.1001   0.0998      0.1000
>
> N.B. I am using gromacs 5.1.4 version.
>
> Any kind suggestion/s will be appreciated.
>
> Thank You
>
> Regards
> Zaved Hazarika
> Research Scholar
> Dept. Of Molecular Biology and Biotechnology,
> Tezpur University,
> India
>
>
>
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