[gmx-users] mdrun-unknown error

Rahul Karyappa r.karyappa at ncl.res.in
Thu Dec 1 06:53:48 CET 2005

Dear all,
    I am running MD simulation on my model which consists of polymer, clay and water molecules. I have freezed the clay group in all X Y Z directions. I have inlcuded all the nonbonded interactions in forcefield file. In the clay topology file, as I am freezing the group, I have only included atoms not the bonds, angles and dihedrals.  Is it correct or I need to include bonded interactions also? Each unit cell of clay consists of 40 atoms. For every unit cell I have given different charge group nos. Means each charge group consists 40 atoms.
   When using this topology file I ran the MDrun, it gave me following error:
Max #atoms in a chargegroup: 40>32

So I changed the charge group no. in topology file such that now it one charge group contains 20 atoms. Here I also changed the electrostatics interactions to Ewald. Now when I ran MDrun it gave me following error:
Step0: Segmentation fault

Where am I doing wrong? please help me out.
Thanking you.

Rahul Karyappa

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