tppRENUM: 0.6.2 . tppMkTOP: 0.6.2 . Program allows you to renumber and rename atoms in your molecule in a nice way. Load PDB file for renumbering: . ... We strongly recommend you to read detailed description of TPPmktop functioning in TPPmktop description on ERG site . Please ensure, that your PDB file was made correctly. ... Load PDB file for making all-atom OPLS topology: . TPPRENUM runs: . TPPMKTOP runs: . ...

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• Using RESP with GAMESS-US and Firefly (PC-GAMESS) ERG Research Group:

... CUDA Center of Excellence | MSU . ... Lomonosov Moscow State University (MSU) was awarded an NVIDIA CUDA Center of Excellence (CCOE) in 2011 for being one of the first Russian universities to recognize the importance of emerging GPU technologies and first to embrace CUDA. ... Lomonosov Moscow State University (MSU) is renowned as one of the leading computer science centers excelling in application of computational resources to address most vital scientific problems. ...

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• Intro

... 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. ...

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Next] [Previous] [Top] [Contents] [Index] [netCDF Home Page] [Unidata Home Page] . ... The purpose of the Network Common Data Form (netCDF) interface is to allow you to create, access, and share array-oriented data in a form that is self-describing and portable. ... Using the netCDF interface in software for data access, management, analysis, and display can make the software more generally useful. The netCDF software includes C and FORTRAN interfaces for accessing netCDF data. ...

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• Foreword
• PhD Summer School on Scentific Computing

Call for Papers September 26-30, 2016 National Cultural Center "Minsk", Minsk, Belar us ICONO/LAT 2016 Int' l Conference on Coherent and Nonlinear Optics (ICONO 2016) Int' l Conference on Laser s, Applications, and Technologies (LAT 2016) The leading event in the area of quantum electronics, laser physics, photonics and their applications. ... Russia Vladimir Belyi, Stepanov Inst. of Physics, NASB, Belar us ICONO Program Vice-Chairs Yulia Vladimirova, Lomonosov Moscow State Univ., ...

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