[gmx-users] help with my errors (RAHUL SURESH)
banijamali_fs at ut.ac.ir
Fri Jan 19 12:29:13 CET 2018
> Hi there,
> 1. I'm working on MOF (metal organic framewoks) structures. I'd like to
> know that if in our topology file we get a decimal figure for the qtot,
> in which step we made a mistake? and how we can rectify this?
> 2. Another question that I have is that when I want to run this
> command, gmx grompp -f em.mdp -c solv.gro -p topol.top -o ions.tpr, I
> get this error,Too many warnings (1), gmx terminated, I don't now how to
> rectify this error.
> I would be very thankful if anyone could help me.
> these are the warning that I mentioned above:
> Warning: atom name 57 in topol.top and solv.gro does not match (CU - CU2)
> Warning: atom name 58 in topol.top and solv.gro does not match (CU - CU2)
> WARNING 1 [file topol.top, line 114]:
> 2 non-matching atom names
> atom names from topol.top will be used
> atom names from solv.gro will be ignored
More information about the gromacs.org_gmx-users