[lammps-users] Using NEB within Python

Hello everybody,

i want to use the ABC method combined with NEB within python/lammps. Is it possible to call NEB within python and do everything in python with the LAMMPS module (from ABC to NEB and even KMC) ?

Best regards


i cannot comment on the methods you are referring to, since those acronyms have different meanings in different contexts.
there is no intrinsic restriction that prohibits using the neb command from within the python interface for as long as you comply with the multi-partition requirement. this may require doing some parallel programming from within python and include the need to access the MPI world (and not universe) communicator, which is available through the library interface and the python module.


Hello Axel,

alright it looks like it should work. The ABC method (autonomeous basin climbing) is a PEL exploration method and thats why i could programm it within python without the need of additional c++ codes. Thanks a lot.