[gmx-users] grompp segmentation fault when trying to position restrain water along bilayer normal

[maria goranovic]

Hello

I am trying to restrain water along the bilayer normal. For this;

1.  I made a posre_solvent.itp using genpr. It look like this:

; position restraints for Solvent

[ position_restraints ]
;  i funct       fcx        fcy        fcz
34083    1          0          0       1000
34084    1          0          0       1000
34085    1          0          0       1000
... (there are ~ 60,000 water molecules)

2. I include this file in my topology file using:

#ifdef POSRES_SOLVENT
#include posre_solvent.itp
#endif

3. And finally, the mdp file looks like:
..
define              =   -DFLEX_SPC -DPOSRES_SOLVENT
..

Why do I get a segmentation fault on running grompp?

Thank u for helping

-- 
Maria G.
Technical University of Denmark
Copenhagen
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