[gmx-users] g_protonate: Can't find ffgmx2 library files

[Jon Kapla]

Hi,

Since I upgraded gromacs to > 4.5 I can't use g_protonate the way I'm 
used to. The error I get is that it can't find ffgmx2 library files in 
current dir or GMXLIB.    The problem, I guess, could possibly be that 
g_protonate has not been updated to the new forcefield structure in 
share/gromacs/top.

The documentation still says that a ffgmx2.hdb file should be used, but 
nothing about any changes in behaviour of g_protonate itself. It does 
not work to set GMXLIB to the topology dir of the old 4.0.7 install dir 
either since I then get an error about a missing residue datfile or 
something similar.

I still can protonate using the old versions of protonate (4.07, 4.0.5) 
using a custom ffgmx2.hdb-file, but It would be nice to be able to use 
the tpr files directly (if I do this with new 4.5.x trajectories I get a 
version mismatch).

Have I missed some major change of usage, or do you have any other 
suggestions to my problem?

Regards
Jon Kapla