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

Mark Abraham mark.j.abraham at gmail.com
Wed Feb 3 10:29:56 CET 2016


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 ;-)


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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