[gmx-users] water position restraints

[Shima Arasteh]

Dear GMX users,

I' d like to put the position restraints on water oxygen atoms.
To do so, I made a water_posre.itp file. Then I modified the top file, as this, but didn't work:


#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1       1000       1000       1000
#include "water_posre.itp"
#endif


Would you please help me here? I don't know how I change the fcx, fcy, and fcz. Is it possible to change the fc values 1000 to 100000 in top file by just text editing as below:

#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1       100000       100000       100000
#include "water_posre.itp"
#endif






Sincerely,
Shima