[gmx-users] treatment of electrostatics in vaccum

Sanku M msanku65 at yahoo.com
Tue Aug 5 15:42:52 CEST 2014

  I need to run MD of a charged macromolecule in gas-phase or in vaccum. I was wondering if I use  no periodic boundary condition ( i.e. setting pbc=no  and ns_type=simple), can I get away with non-ewald type electrostatics method ( i.e. by using a very large cut-off like 3 or 4 nm for electrostatics  ) ? In this case, I wanted to minimize the computing expense associated with PME electrostatics. 


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