nMOLDYN is an interactive analysis program for Molecular Dynamics simulations. It is especially designed for the computation and decomposition of neutron scattering spectra, but also computes other quantities.
The current release 3.0 of nMOLDYN can compute the following quantities:
Quantities related to neutron scattering:
Moreover, nMOLDYN can construct modified trajectories from an input trajectory:
nMOLDYN has both a graphical user interface that is easy to use, and a command-line interface for experienced users. The latter is also appropriate for situations in which the graphical interface cannot be used for technical reasons (network restrictions etc.)
nMOLDYN uses the Molecular Modelling Toolkit (MMTK) and expects trajectories to be in MMTK format (netCDF files). Trajectory converters for CHARMM/X-PLOR/NAMD and DLPOLY trajectories are included in the distribution.
All nMOLDYN calculations can be applied to a whole system or to arbitrary subsets. The most common subsets can be selected in the graphical interface from a list, less common selections can be specified by Python code via the command-line interface.
For downloading nMOLDYN, and for installation instructions, see the source code repository.