I’m trying to model the interaction between H2 and silicene. I’m having a bigger problem on the what potential to use. Can i use this instead?
pair_style hybrid/overlay tersoff tersoff lj/cut 2.5
pair_coeff * * tersoff 1 Si.tersoff Si
pair_coeff * * tersoff 2 SiH_modified.tersoff H
pair_coeff 1 2 lj/cut 2.5 1.0
I really really need your help right now. Thank you!
I'm trying to model the interaction between H2 and silicene. I'm having a
bigger problem on the what potential to use. Can i use this instead?
if you correct the syntax errors, it may run, but whether it will
produce meaningful trajectories is a different issue. it looks a lot
like you are mixing random parameters in inconsistent units and thus
it rather unlikely to give correct results. only thorough tests will
show. if anyone here could predict whether some set of parameters will
give the right answer, then we would not need to run simulations, but
just ask that person.