[gmx-users] Re: The WARNING

Vitaly Chaban chaban at univer.kharkov.ua
Thu Aug 21 10:12:01 CEST 2008

> WARNING: masses will be determined based on residue and atom names,
>         this can deviate from the real mass of the atom type
> Is this warning serious?
> Could any one tell me how to fix the warning?
> I see nothing wrong with my .top and my .gro file.

You should have right masses in your .top file - it's serious for
adequate simulation.

If you get this warning NOT WITH GROMPP but while constructing  a
system it's not critical. Provide a valid .top file for the utility
generating the warning.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq., 4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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