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DelPhi Suite: New Developments and Review of Functionalities
Author(s) -
Li Chuan,
Jia Zhe,
Chakravorty Arghya,
Pahari Swagata,
Peng Yunhui,
Basu Sankar,
Koirala Mahesh,
Panday Shailesh Kumar,
Petukh Marharyta,
Li Lin,
Alexov Emil
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26006
Subject(s) - suite , computer science , multiprocessing , delphi , computation , task (project management) , grid , parallel computing , computational science , software , process (computing) , speedup , operating system , programming language , systems engineering , engineering , archaeology , geometry , mathematics , history
Electrostatic potential, energies, and forces affect virtually any process in molecular biology, however, computing these quantities is a difficult task due to irregularly shaped macromolecules and the presence of water. Here, we report a new edition of the popular software package DelPhi along with describing its functionalities. The new DelPhi is a C++ object‐oriented package supporting various levels of multiprocessing and memory distribution. It is demonstrated that multiprocessing results in significant improvement of computational time. Furthermore, for computations requiring large grid size (large macromolecular assemblages), the approach of memory distribution is shown to reduce the requirement of RAM and thus permitting large‐scale modeling to be done on Linux clusters with moderate architecture. The new release comes with new features, whose functionalities and applications are described as well. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.