The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes
出版年份 2020 全文链接
标题
The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes
作者
关键词
Interoperability, QM/MM, Quantum chemistry, Molecular mechanics
出版物
COMPUTER PHYSICS COMMUNICATIONS
Volume 261, Issue -, Pages 107688
出版商
Elsevier BV
发表日期
2020-10-26
DOI
10.1016/j.cpc.2020.107688
参考文献
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Psi4 1.4: Open-source software for high-throughput quantum chemistry
- (2020) Daniel G. A. Smith et al. JOURNAL OF CHEMICAL PHYSICS
- Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods
- (2019) Boyi Zhang et al. Journal of Chemical Theory and Computation
- Optimized GPU implementation of Merck Molecular Force Field and Universal Force Field
- (2019) Ádám Jász et al. JOURNAL OF MOLECULAR STRUCTURE
- Calculation of Quantum Chemical Two-Electron Integrals by Applying Compiler Technology on GPU
- (2019) Gábor János Tornai et al. Journal of Chemical Theory and Computation
- Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique
- (2019) Dimitar Pashov et al. COMPUTER PHYSICS COMMUNICATIONS
- SSAGES: Software Suite for Advanced General Ensemble Simulations
- (2018) Hythem Sidky et al. JOURNAL OF CHEMICAL PHYSICS
- i-PI 2.0: A universal force engine for advanced molecular simulations
- (2018) Venkat Kapil et al. COMPUTER PHYSICS COMMUNICATIONS
- Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment
- (2018) You Lu et al. Journal of Chemical Theory and Computation
- Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
- (2017) Robert M. Parrish et al. Journal of Chemical Theory and Computation
- ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
- (2017) J. S. Smith et al. Chemical Science
- Horizontal vectorization of electron repulsion integrals
- (2016) Benjamin P. Pritchard et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields
- (2016) Eric G. Kratz et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Cuby: An integrative framework for computational chemistry
- (2016) Jan Řezáč JOURNAL OF COMPUTATIONAL CHEMISTRY
- The BRUSH algorithm for two-electron integrals on GPU
- (2015) Ádám Rák et al. CHEMICAL PHYSICS LETTERS
- The ONIOM Method and Its Applications
- (2015) Lung Wa Chung et al. CHEMICAL REVIEWS
- QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS
- (2015) Changru Ma et al. COMPUTER PHYSICS COMMUNICATIONS
- Quantum supercharger library: Hyper-parallelism of the Hartree-Fock method
- (2015) Kyle D. Fernandes et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform
- (2014) M. Álvarez-Moreno et al. Journal of Chemical Information and Modeling
- A massively parallel tensor contraction framework for coupled-cluster computations
- (2014) Edgar Solomonik et al. JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
- (2013) Marc W. van der Kamp et al. BIOCHEMISTRY
- i-PI: A Python interface for ab initio path integral molecular dynamics simulations
- (2013) Michele Ceriotti et al. COMPUTER PHYSICS COMMUNICATIONS
- PLUMED 2: New feathers for an old bird
- (2013) Gareth A. Tribello et al. COMPUTER PHYSICS COMMUNICATIONS
- FEW: A workflow tool for free energy calculations of ligand binding
- (2013) Nadine Homeyer et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
- (2013) Evgeny Epifanovsky et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- An extensible interface for QM/MM molecular dynamics simulations with AMBER
- (2013) Andreas W. Götz et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Turbomole
- (2013) Filipp Furche et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
- (2012) Peter Eastman et al. Journal of Chemical Theory and Computation
- Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages
- (2012) Katharina Meier et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
- (2011) Stephan Ehrlich et al. CHEMPHYSCHEM
- A modern workflow for force-field development – Bridging quantum mechanics and atomistic computational models
- (2011) Dirk Reith et al. COMPUTER PHYSICS COMMUNICATIONS
- BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
- (2011) Jack Deslippe et al. COMPUTER PHYSICS COMMUNICATIONS
- MSCALE: A General Utility for Multiscale Modeling
- (2011) H. Lee Woodcock et al. Journal of Chemical Theory and Computation
- Psi4: an open-source ab initio electronic structure program
- (2011) Justin M. Turney et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Molpro: a general-purpose quantum chemistry program package
- (2011) Hans-Joachim Werner et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Gabedit-A graphical user interface for computational chemistry softwares
- (2010) Abdul-Rahman Allouche JOURNAL OF COMPUTATIONAL CHEMISTRY
- g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation
- (2010) Maarten G. Wolf et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation
- (2010) Takuya Okamoto et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations
- (2009) Sason Shaik et al. CHEMICAL REVIEWS
- PLUMED: A portable plugin for free-energy calculations with molecular dynamics
- (2009) Massimiliano Bonomi et al. COMPUTER PHYSICS COMMUNICATIONS
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Graphical Processing Units for Quantum Chemistry
- (2008) Ivan S. Ufimtsev et al. COMPUTING IN SCIENCE & ENGINEERING
- A versatile AMBER-Gaussian QM/MM interface through PUPIL
- (2008) Juan Torras et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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