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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