[gmx-users] value for epsilon_rf in a vacuum simulation

[Rebeca García Fandiño]

Dear GROMACS users,
I am trying to carry out a simulation in vacuum (or gas phase). I have doubts about the proper values for epsilon_rf. I have found examples where this value is set to 78


                http://www.shourjya.thinkbiosolution.com/md-simulation-in-gas-phasevacuum-with-gromacs/

and other examples where this value is set to cero (the default value, which means infinite).


                https://extras.csc.fi/chem/courses/gmx2004/exercises/

Which would be the correct value for epsilon_rf in a vacuum or gas phase simulation? What about epsilon_rf=1? Would it not be the best option?

Best wishes,

Rebeca.

Dr. Rebeca Garcia
Santiago de Compostela University