[gmx-developers] Heads up! trjconv broken

[Daniel Larsson]

Be very careful to delete original trajectories after using trjconv to de-convolute complex box types such as rhombic dodecahedrons.

I have yet to figure out the exact combinations that causes the misbehavior, but from what I have experienced so far a rhombic dodecahedron box in some combinations with the -pbc, -ur, -fit and -center flags severely mangles the coordinates so that e.g. water molecules ends up in completely wrong places.

I'll work out how to reproduce the bug and file a bugzilla.

- Daniel