[gmx-users] (error in grompp_d)

[Alan Dodd]

The program is comparing the atom names NA with Na in
the two files and finding they are different.  Change
the case of the second letter in either the .top or
the .gro (ideally so the string matches whatever
sodium is in ions.itp in the share/top directory of
gromacs) and that should fix the warning.

--- jahanshah ashkani <ashkani_2003 at yahoo.com> wrote:

> Could you please more explain?
> 
> Alan Dodd <anoddlad at yahoo.com> wrote:  Upper/lower
> case matters for atom names.
> 
> --- jahanshah ashkani wrote:
> 
> > hi,
> > I have a protein with 1277 residue. I added 131
> > NA+ to my .gro and .top files by genion_d and
> manual
> > adaptation. But I have a problem in grompp_d run:
> > "WARNING: atom names in .top and .gro don't match
> > (NA-Na),..."
> > I would be glad if you help me in this case.
> > Thank you very much.
> > 
> > Sincerely yours,
> > Jahan
> > 
> > 
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