This is an experimental molecular dynamics simulation code developed to resemble the MOLDYN code developed at the Interfacial Molecular Science Laboratory at Rutgers University (IMSL; see http://imslab.rutgers.edu/). Rewritten in C99, it was written with two goals in mind:
- Function similarly to the original FORTRAN77 code from the user perspective yet being an unencumbered, clean re-implementation that allows for the integration of newer, high-performance features and APIs such as CUDA, OpenACC, and automatic vectorization
- Provide a freely available implementation of the Dissociative Water Potential (DWP) developed at the Interfacial Molecular Science Laboratory that reproduces the behavior and properties reported by the original publications describing the model.
This software is made available under the Creative Commons Attribution- NonCommercial-ShareAlike license. See the LICENSE file for more details.