[gmx-users] How to get the .gro file for MgO surface

Alex nedomacho at gmail.com
Wed Apr 15 04:16:28 CEST 2015

You probably mean the topology, which you will have to build yourself,
likely at the forcefield level. Is there any particular reason for
trying to simulate metal oxide with GMX? There are much better tools
suited for this, e.g. LAMMPS with ReaxFF.


z> Dear you,

z>                  Does anyone know how to get the .gro file for MgO
z> surface?   The pdb2gmx and Prodrg could not do that.   

z> Best regards 

z> Hongping

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