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?9kJmol?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.
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