QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS (English)
- New search for: Ma, Changru
- New search for: Martin-Samos, Layla
- New search for: Fabris, Stefano
- New search for: Laio, Alessandro
- New search for: Piccinin, Simone
- New search for: Ma, Changru
- New search for: Martin-Samos, Layla
- New search for: Fabris, Stefano
- New search for: Laio, Alessandro
- New search for: Piccinin, Simone
In:
Computer Physics Communications
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195
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191-198
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2015
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ISSN:
- Article (Journal) / Electronic Resource
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Title:QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS
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Contributors:Ma, Changru ( author ) / Martin-Samos, Layla ( author ) / Fabris, Stefano ( author ) / Laio, Alessandro ( author ) / Piccinin, Simone ( author )
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Published in:Computer Physics Communications ; 195 ; 191-198
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Publisher:
- New search for: Elsevier B.V.
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Publication date:2015-04-23
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Size:8 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 195
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Visualization of electronic densityGrosso, Bastien / Cooper, Valentino R. / Pine, Polina / Hashibon, Adham / Yaish, Yuval / Adler, Joan et al. | 2015
- 14
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A discrete-element model for viscoelastic deformation and fracture of glacial iceRiikilä, T.I. / Tallinen, T. / Åström, J. / Timonen, J. et al. | 2015
- 23
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Numerical methods for nonlinear simulations of cyclokinetics illustrating the breakdown of gyrokinetics at high turbulence levelsZhao, Deng / Waltz, R.E. et al. | 2015
- 35
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Variance reduction with practical all-to-all lattice propagatorsEndress, E. / Pena, C. / Sivalingam, K. et al. | 2015
- 49
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ADI-FDTD modeling of microwave plasma discharges in air towards fully three-dimensional simulationsKourtzanidis, Konstantinos / Rogier, François / Boeuf, Jean-Pierre et al. | 2015
- 61
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Numerical stability in multifluid gas dynamics with implicit drag forcesRamshaw, J.D. / Chang, C.H. et al. | 2015
- 68
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An efficient, high-order finite element method using the nodal averaging technique for incompressible fluid flowsKohno, Haruhiko et al. | 2015
- 77
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Toward utilization of MCNP5 particle track output file for simulation problems in photon spectrometryStankovic, Jelena / Marinkovic, Predrag / Ciraj-Bjelac, Olivera / Kaljevic, Jelica / Arandjic, Danijela / Lazarevic, Djordje et al. | 2015
- 84
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Multi-GPU-based Swendsen–Wang multi-cluster algorithm with reduced data trafficKomura, Yukihiro et al. | 2015
- 95
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Optimizing legacy molecular dynamics software with directive-based offloadMichael Brown, W. / Carrillo, Jan-Michael Y. / Gavhane, Nitin / Thakkar, Foram M. / Plimpton, Steven J. et al. | 2015
- 102
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A key-node finite element method and its application to porous materialsChen, Y.L. / Tian, C.Z. / Li, L.X. et al. | 2015
- 112
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A coherent phonon pulse model for transient phonon thermal transportChen, Xiang / Chernatynskiy, Aleksandr / Xiong, Liming / Chen, Youping et al. | 2015
- 117
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Fortran and C programs for the time-dependent dipolar Gross–Pitaevskii equation in an anisotropic trapKumar, R. Kishor / Young-S., Luis E. / Vudragović, Dušan / Balaž, Antun / Muruganandam, Paulsamy / Adhikari, S.K. et al. | 2015
- 129
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Multidimensional integration through Markovian sampling under steered function morphing: A physical guise from statistical mechanicsZerbetto, Mirco / Frezzato, Diego et al. | 2015
- 140
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: An open source continuous-time quantum Monte Carlo impurity solver toolkitHuang, Li / Wang, Yilin / Meng, Zi Yang / Du, Liang / Werner, Philipp / Dai, Xi et al. | 2015
- 161
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HAWK 2.0: A Monte Carlo program for Higgs production in vector-boson fusion and Higgs strahlung at hadron collidersDenner, Ansgar / Dittmaier, Stefan / Kallweit, Stefan / Mück, Alexander et al. | 2015
- 172
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HEPMath 1.4: A mathematica package for semi-automatic computations in high energy physicsWiebusch, Martin et al. | 2015
- 191
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QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPSMa, Changru / Martin-Samos, Layla / Fabris, Stefano / Laio, Alessandro / Piccinin, Simone et al. | 2015
- 199
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CI-MBPT: A package of programs for relativistic atomic calculations based on a method combining configuration interaction and many-body perturbation theoryKozlov, M.G. / Porsev, S.G. / Safronova, M.S. / Tupitsyn, I.I. et al. | 2015
- 214
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BilKristal 4.0: A tool for crystal parameters extraction and defect quantificationOkuyan, Erkan / Okuyan, Ceyda et al. | 2015
- 216
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Finding higher order Darboux polynomials for a family of rational first order ordinary differential equationsAvellar, J. / Claudino, A.L.G.C. / Duarte, L.G.S. / da Mota, L.A.C.P. et al. | 2015
- 218
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Support for massless particles in Chaos Many-Body Engine simulations of nuclear collisions at relativistic energiesGrossu, I.V. / Besliu, C. / Jipa, Al. / Felea, D. / Stan, E. / Esanu, T. et al. | 2015
- 221
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Improving a family of Darboux methods for rational second order ordinary differential equationsAvellar, J. / Duarte, L.G.S. / da Mota, L.A.C.P. et al. | 2015
- IFC
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Editorial Board| 2015