[gmx-users] ERROR when generated a rtp file with "grompp"

[ookami a]

Thank you very much!
It solved!

Mengxue


On Tue, Nov 19, 2013 at 4:13 PM, Dallas Warren <Dallas.Warren at monash.edu>wrote:

> > I have 1*2097 + 780*38 + 7882*3 = 55383 atoms which suppose to be same
> > in
> > the .gro file.
> >
> > If I modified my top to
> > [ molecules ]
> > ; Compound        #mols
> > Protein_chain_A     1
> > DOD               779
> > SOL              7882
> >
> > it generate such errors :
> > Warning: atom name 1 in topol.top and p_wateroil.gro does not match (C1
> > - N)
> > (more than 20 non-matching atom names)
> >
> > WARNING 1 [file topol.top, line 19983]:
> >   2053 non-matching atom names
> >   atom names from topol.top will be used
> >   atom names from p_wateroil.gro will be ignored
> >
> > Anyone knows why and how to fix it?
>
> The order of molecules in the top file has to match that in the gro file.
>  So, you have to check the gro file and list things in the correct order
> based on that.
>
> Could be something like:
>
> [ molecules ]
> ; Compound        #mols
> DOD               779
> Protein_chain_A     1
> SOL              7882
>
> Or even
>
> [ molecules ]
> ; Compound        #mols
> Protein_chain_A     1
> DOD               700
> SOL                82
> DOD                79
> SOL              7800
>
> 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
> +61 3 9903 9304
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble a
> nail.
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>