CapacMD is a molecular dynamics simulation code using capacitance-polarizability force field. This force field allows an atomistic description of charge migration within a particle and hence the image charge effects at the interface of such a particle. By employing atomic capacitance and polarizability as the key parameters that describe fluctuating charges and dipoles, we can explore the effect of charge migration on the structural dynamics.
Original paper: X. Li and H. Ågren, J. Phys. Chem. C, 2015, 119, 19430-19437
mpirun -np 4 ./mpi-main -gro init.gro -par param.txt -mds mdset.txt
- An icosahedral gold nanoparticle in water.
- Two gold nanoparticles in an external electric field.