SI2-SSE: Highly Efficient and Scalable Software for Coarse-Grained Molecular Dynamics

2018-04-23T20:51:38Z (GMT) by Gregory A. Voth
<p>Abstract:</p><p><br></p><p>This NSF-SSE project is focused on (1) the development and integration of our cutting-edge coarse grained (CG) and ultra-coarse-grained (UCG) algorithms into the popular LAMMPS molecular dynamics software platform, and (2) the provision of a user-driven online portal/data repository for the CG/UCG modeling community. These software modules will not only enable the wider scientific community to perform CG/UCG simulations that were previously impossible, but also will provide the tools to generate and parameterize CG/UCG models using physically rigorous, “bottom up” from the underlying molecular scale interactions, e.g., using the multiscale coarse grained force matching approach (MSCGFM). The model repository will allow the CG/UCG modeling community to deposit their own models and parameters, in addition to the input files that generated those models, to provide a convenient avenue for the dissemination of such data and to allow other scientists to examine and extend existing CG/UCG models. The objective of this research is therefore to provide advanced and powerful software (along with the appropriate training materials) to a broad research community in fields such as chemistry, biology, and the materials sciences. This platform will enable the study of emergent properties in complex systems at mesoscopic time and length scales, while integrating key information rigorously derived from fundamental molecular components.<br></p><p></p><p> </p>