[gmx-users] Fwd: (-13.000000 Total charge should normally be an integer), Facing problem while running gromacs

[Dallas Warren]

A good place to always check for a GROMACS error is
http://manual.gromacs.org/current/user-guide/run-time-errors.html

Particular entry you want is:
http://manual.gromacs.org/current/user-guide/run-time-errors.html#system-has-non-zero-total-charge

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 Mon, 24 Jun 2019 at 15:30, kalpana <kalpanadynasty at gmail.com> wrote:
>
> Kindly help to understand this error message becz with previous
> installation with same setting files, there was no error. The error message
> is as follows:
>
>               gmx grompp -f  ions.mdp -c model1_solv.gro -p topol.top -o
> ions.tpr
>
>               Setting the LD random seed to 31221519
>               Generated 330891 of the 330891 non-bonded parameter
> combinations
>               Generating 1-4 interactions: fudge = 0.5
>               Generated 330891 of the 330891 1-4 parameter combinations
>               Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
>               Excluding 2 bonded neighbours molecule type 'SOL'
>
>               NOTE 1 [file topol.top, line 60959]:
>               System has non-zero total charge: -13.000000
>               Total charge should normally be an integer. See
>               http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
>               for discussion on how close it should be to an integer.
>
> Best regards
> Kalpana
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