g_order tool does not produce deut. order parameters
This problem was first noted by Sukit Leekumjorn <firstname.lastname@example.org> , as
described in his/her posting to the GMX user-list:
"I have encounter some problem with g_order in Gromacs3.3.1. I noticed that
tetrahedral order parameter has been added to the new version and for some
reason, the program seems to call for calc_tetra_order_parm loop rather than
calculate regular tail order parameter. For Gromacs3.3, the order parameter
calculates normally. Below is the run from g_order in 3.3.1. It stops at
"Select a group" and nothing proceed afterward when it should have picked the
listed atoms (group 0 to 17) and started the calculation. I did put group 0 and
the program started to calculate and it gave sg-ang.xvg and sk-dist.xvg as the
outputs. " (it does not give an output for the deuterium order parameters)
Prof. Van Der Spoel then suggested to remedy the problem by replacing (at lines
579 and 580, of gmx_order.c) the calls to opt2fn by opt2fn_null.
But even after doing this, recompiling and reinstalling GROMACS, the problem
persists (no change).