Hello,
I am curious, if there is a way I could fix all the bonds with Hydrogen atom while using ReaxFF ? I am looking to increase the timestep to a femtosecond and looking for ways to do it.
Thanks,
George
Hello,
I am curious, if there is a way I could fix all the bonds with Hydrogen atom
while using ReaxFF ? I am looking to increase the timestep to a femtosecond
and looking for ways to do it.
not sure if constraining bonds will really help with this and what
kind of error you'd introduce by this, but you would have to define
bonds for that, decide what bond length to use (force constant doesn't
matter), use fix shake *and* set special_bonds to 1.0 1.0 1.0 for all
interactions.
axel.