[gmx-users] Extracting bond information from topol.tpr file using template.c
tsjerkw at gmail.com
Wed Sep 19 08:37:14 CEST 2012
g_bond.c / gmx_bond.c ?
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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