GPU enabled highly parallel Effective Fragment Potential
Koushik Seth
Kolkata, West Bengal
- 0 Collaborators
The effective fragment potential (EFP) method is a systematic approach to describing intermolecular interactions in an efficient yet rigorous way. The aim of this project is to extend the capabilities of EFP by creating a GPU enabled highly parallelized efficient version of EFP module. ...learn more
Project status: Concept
Intel Technologies
oneAPI
Overview / Usage
Effective Fragment Potential[1] (EFP) is a sophisticated molecular mechanics method that is effective in predicting solvatochromic shifts in condensed phases and complicated biological and materials systems. It has also been developed as a tool to predict condensed phase properties of systems in ground and excited states. Traditional molecular mechanics methods while applicable to some ground state properties, have not been extended effectively to excited state properties. However, much of the photobiological phenomena is intimately connected to the excited state potential energy surface of those biological systems. EFP have proved to be a powerful tool in elucidating such phenomena. The method was originally developed in the software GAMESS, and later incorporated in the software package Q-Chem and a branch of it resides in the github* repository as a module that can be included with several quantum mechanical and molecular dynamics softwares.
The aim of this proposal is to extend the capabilities of EFP by creating a GPU enabled highly parallelized efficient version of the module that resides in the github repository. We plan to use DPC++ for efficient parallelization. OneAPI enabling of GPU version to compare the efficiency of the codes thus generated will be done.
EFP have been extensively used for understanding biological systems and as a sophisticated polarizable force field to model complex biological phenomena. We expect to use it to model and engineer fluorescent proteins, light mediated ion channels and melanin photoprocesses. Apart from the specific interests in our group, this code can be used by the molecular modelling community at large to model and engineer polymeric systems, cryptochromes, and to any biologically inspired processes towards efficient renewable energy solutions. Therefore, extending the efficient implementation of this method is crucial to much of this branch of research.
- Noncovalent interactions in extended systems described by the effective fragment potential method : Theory and application to nucleobase oligomers, D. Ghosh et al, J. Phys. Chem. A, 114(48), 12739 (2010).