[gmx-users] all electron force field

Maryam Kowsar maryam.kowsar at gmail.com
Mon Dec 19 15:31:02 CET 2016

Dear all,

I need to use a potential in which electrons are also considered for my
simulations in Gromacs. I found the all-electron force field which is
already implemented in Lammps package. Is it possible to use or implement
it in GROMACS? Can i use QM/MM calculations in Gromacs instead? Also, it is
suggested to use the polarizable force field like OPLS-AAP. Does it have
the same functions as all electron force field?

Thank you.

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