[gmx-users] Extracting bond information from topol.tpr file using template.c
Mark.Abraham at anu.edu.au
Wed Sep 19 08:47:44 CEST 2012
On 19/09/2012 4:37 PM, Tsjerk Wassenaar wrote:
> g_bond.c / gmx_bond.c ?
No, I checked earlier and it uses index groups. trjconv -pbc whole is no
> On Sep 18, 2012 9:50 PM, "Mark Abraham" <Mark.Abraham at anu.edu.au> wrote:
> On 19/09/2012 12:49 PM, Amit Shavit wrote: > > Hello, > > I'm relatively
> new to GROMACS, and I need ...
> The easiest way to learn how to use the information in the .tpr is to work
> by analogy from an existing tool that has to parse the bonding information,
> preferably in a similar way. I just can't think of one that really looks at
> the bonding topology, rather than using a set of atoms belonging to a
> group, residue or molecule.
> Why do you want the bonding information? Maybe you don't need it...
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