[gmx-users] Non-zero total charge

[Jones de Andrade]

Hi.

That absolutely means that either your charges are not exactly equal or you 55 more cations than anions.

Check your too and itp files once again. It is absolutely easy and common to make mistakes here. If that still not works, send us them.

Good luck.

Jones
-- 
Jones de Andrade
(jdandrade at iq.ufrgs.br)
DFQ/IQ/UFRGS
Lattes: http://lattes.cnpq.br/6675936210583999
Orcid: https://orcid.org/0000-0003-3429-8119

Enviado pelo K-9 mail

Em 26 de outubro de 2019 04:37:25 BRT, shyama murali <shyamamuraliyhp at gmail.com> escreveu:
>Dear Users,
>
>I am a beginner in molecular dynamics,I have been trying to prepare a
>system of ionic liquids from the itp files available. I found at the
>that
>as I follow the command below
>
>*gmx_mpi  grompp -f ions.mdp -c new.gro -p topol.top -o ions.tpr*
>
>it follows the note on non zero total charge, the individual molecules
>have
>exactly equal and opposite charge to get neutralized. Why do I get such
>an
>error?
>
>*NOTE 1 [file topol.top, line 246]:*
>
>*  System has non-zero total charge: 55.250001  Total charge should
>normally be an integer*
>
>Please help me with the error. Thanking in advance.
>
>SM
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