orbeckst/GromacsWrapper — Issue #6: ITP parser drops [dihedral] sections
Author: orbeckst
Created: 2011-12-01 21:29:12+00:00
State: open
Labels: fileformats, wrong results

`[dihedral]` sections in an ITP are not handled well at the moment:

1. Multiple _subsequent_ `[dihedral]` sections are merged into a single dihedral section (e.g. proper and improper dihedrals that have been separated in the ITP file for clarity). This is only an inconvenience as it still produces the correct topology.
2. If multiple `[dihedral]` sections are _separated by another section_ then **only the last dihedral section is retained**. This is a bug as it means we can (silently!) loose data.

The second issue needs to be fixed.