[gmx-users] How the topology file is created based on *.gro file?

[Mark Abraham]

Hi,

Atom numbering is unimportant, but you might see warnings from tools that
recognise it is weird. Residue numbering is important only in that the
value changes when the residue does - it doesn't have to go up by one. Try
it and see ;-)

Mark

On Wed, 3 Feb 2016 10:13 Dawid das <addiw7 at googlemail.com> wrote:

> Dear Gromacs Experts,
>
> Let's assume that I have a *.gro file in a proper format but the number of
> atoms and/or
> residues is let's say random, e.g. I have coordinates of atoms for residue
> 87, 95, 96, 88.
> What is more, I have let's say 76 atoms in the system, but I start
> numbering from 999.
> Will I be able to produce proper *.top file if the definition of atoms and
> their parameters
> is correct?
>
> Best wishes,
> Dawid Grabarek
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