nMoldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations

nMoldyn: A program package for a neutron

nMoldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations

✍ T. Róg; K. Murzyn; K. Hinsen; G. R. Kneller 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 191 KB

## Abstract We present a new implementation of the program __n__Moldyn, which has been developed for the computation and decomposition of neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun 1995, 91, 191–214). The new implementation extends the functionality of t