... OPLS-AA topology generation is a very complex task because of huge amount of the atomtypes described this force field. ... TPPMKOP is an utility developed for the automatic topology generation working well with OPLS-AA force field. ... This database is continually upgrading by our research group. ... OPLS-AA patch for different types of molecules ERG Research Group: Лаборатория теоретической биофизики написал (Февраль 8th, 2016 4:27 дп) . ... All-atom automatic OPLS-AA topology generator . ...
... Departments . ... sp@cmc.msu.ru . ... The Department prepares specialists in information technologies with a more profound knowledge in the following areas: the general questions of software engineering and information security, architecture of the system software including operating systems, compilers, database management systems, the telecommunication software and middleware. ... Algorithms and programming languages by Prof. Gayssaryan and Dr. Belevantsev, 54 lecture hours and 72 seminar hours. ...
... The "Mulliken" AMMs up to the fourth order were calculated within the scheme developed by Saunders et al. [13] using the B3LYP, Perdew-Wang (PW91), and Perdew-BurkeErnzerhof (PBE) functionals with the 6-21G** basis set (for shortness, noted below basis set 3 or BS3) for all ALPOs, while the ATN and ATO structures were also considered at other levels as STO-3G (BS1), 3-21G (BS2), and 8-511G*(Al)/8-521G*(P)/8411G*(O) (BS4) for comparison. ... No EP convergence with the basis set was observed. ...
Economic, industry and corporate trends A report from the Economist Intelligence Unit sponsored by Cisco Systems Foresight 2020 Economic, industry and corporate trends Contents Preface Executive summary Chapter 1: The world economy Chapter 2: Industries Automotive Consumer goods and retailing Energy Financial services Healthcare and pharmaceuticals Manufacturing Public sector Telecoms Chapter 3: The company Appendix I: Survey results 2 3 6 22 24 30 36 43 50 57 62 67 74 86 Appendix II: Methodology for
[
Текст
]
Ссылки http://bc.fdo.msu.ru/Nik_s/WorkFiles/DOC_files/World_shares_foresight_2020.pdf -- 425.8 Кб -- 20.03.2012 Похожие документы
... Reports on progress and error are always recorded in the log file of the program. ... UT date of the measurement finish in YYYY-MM-DD format UT time of the measurement finish in hh:mm:ss format Average flux in A aperture Average flux in B aperture Average flux in C aperture Average flux in D aperture Normalized variance of flux in A aperture Normalized variance of flux in B aperture Normalized variance of flux in C aperture Normalized variance of flux in D ...
1 NEWSLETTER INTERNATIONAL HUMIC SUBSTANCES SOCIETY Number 28 WHATEVER YOU THINK THEY ARE.. ... The meeting theme will be "Humic Substances and the Soil and Water Environment" and the following symposia will be included: Soil Humic Substances; Aquatic Humic Substances; Soil Carbon Sequestration; Characterization of Humic Substances: Emphasis on Advanced Methodologies; Soil Amendment and Remediation; Applications of Humic Products: Plant Growth, Organic Agriculture, Medicine, Sensors, etc.; ...
... 000, 113 (2010) Printed 21 September 2011 A (MN L TEX style file v2.2) A universal ultraviolet-optical colourcolourmagnitude relation of galaxies I1gor V. Chilingarian1,2, and Ivan Yu. ... Received 2011 Sep 15; in original form 2011 Feb 6 ABSTRACT The bimodal galaxy distribution in the optical colourmagnitude diagram (CMD) comprises a narrow "red sequence" populated mostly by early-type galaxies and a broad "blue cloud" dominated by star-forming systems. ...
European Research Council ERC Grant Schemes Guide for Applicants July 2009 The Guide is published by the ERC Scientific Council on http://erc.europa.eu It can also be downloaded from the CORDIS page on http://cordis.europa.eu EUROPEAN COMMISSION FP7 Specific Programme IDEAS 1 IMPORTANT NOTICE ERC Starting Grant Following the experience with previous calls, some adjustments and improvements have been introduced to this guide. Notably, changes were introduced with regard to i) the specific stage of the