[Pw_forum] Can we simulate shearing effect using ab initio MD in Quantum Espresso

[Nam Tran]

Dear QE Users & Developers,

I am a master student and I am trying to investigate the reaction of
molecule with an interface under high pressure and shearing effect. I know
that Quantum Espresso can do ab initio molecular dynamic and it seems fit
my needs. However, it lack of methods to simulate shearing effect. So
basically, I want my surface move linear at a constant velocity like the
"fix move" command does in LAMMPS (
http://lammps.sandia.gov/doc/fix_move.html).

So I have two following questions:

1. Is there any simple way to simulate shearing effect using Quantum
Espresso ?.
2. It seems that the first option is not available at the moment and I
might have to modify the QE code. So I want to ask how difficult it is to
modify QE code to include shearing effect ?.

Best regards
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