MBX v1.3.5 is a C++ library that provides an interface for molecular dynamics (MD) drivers, such as LAMMPS and i-PI, to perform classical and path-integral molecular dynamics simulations using data-driven many-body potential energy functions (PEFs). The current version of MBX includes our MB-pol PEF for water and our MB-nrg PEFs for halide and alkali-metal ions, neat CO2 and mixed CO2/H2O mixtures, neat CH4 and mixed CH4/H2O mixtures, and neat NH3, as well as our MB-nrg PEFS for covalently bonded molecules such as alkanes and N-methyl acetamide.
If you are interested in compiling and using MBX, check out both the Video Tutorials on our YouTube channel and the website tutorials.
If you are interested in the theory behind our MB-nrg models, the Publications page contains references and performance timings.
If you have further questions, check out our FAQ or our MBX Google Group.
