MDWiZ: A platform for the automated translation of molecular dynamics simulations

- The MDWiZ platform for the one-click, automated translation of molecular dynamics simulation is presented.
- MDWiZ version 1.0 allows conversions from GROMACS to LAMMPS independently of the force field used and simulation set up with a 10−9 kJ mol−1 internal numerical accuracy for energies.
- A rigorous validation on a set of molecular systems with complementary chemical topologies is presented.
- MDWiZ version 1.0 is freely accessible as a web portal.
- The MDWiZ platform is being extended to other software engines and force fields to automate format conversion and aid the accurate comparison of alternative simulation protocols.