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High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
List of software for Monte Carlo molecular modeling; Comparison of software for molecular mechanics modeling; Molecular design software; Molecule editor; Molecular modeling on GPUs; List of software for nanostructures modeling; Semi-empirical quantum chemistry method; Computational chemical methods in solid-state physics, with periodic boundary ...
Software by Bruker used with mass spectrometry instruments. DeNovoGUI Open source: The software has a graphical user interface for running parallelized versions of the freely available de novo sequencing software tools Novor and PepNovo+. [51] Easotope Open source: Easotope software archives, organizes, and analyzes mass spectrometer data.
Software for analysis of 16S rRNA gene amplicon sequence data Linux, macOS, Windows: GPL: University of Michigan: Nextflow: A workflow management system used for building and running scalable and reproducible bioinformatics pipelines, especially in cloud and high-performance computing environments. Linux, macOS, Windows: Apache License 2.0 ...
Turbomole was developed in 1987 and turned into a mature program system under the control of Reinhart Ahlrichs and his collaborators. Turbomole can perform a large-scale quantum chemical simulations of molecules, clusters, and later periodic solids.
VisualSim Architect – an electronic system-level software for modeling and simulation of electronic systems, embedded software and semiconductors. VSim - a multiphysics simulation software tool designed to run computationally intensive electromagnetic, electrostatic, and plasma simulations. zSpace – creates physical science applications
The development of ORCA started in 1997, while Frank Neese was on his PostDoc at Stanford University.Since then the ORCA development went on, following Neese to his stations at the University of Bonn, the Max-Planck-Institute for Chemical Energy Conversion, and finally the Max-Planck-Institut für Kohlenforschung.
The gram-atom is a former term for a mole of atoms, and gram-molecule for a mole of molecules. [ 7 ] Molecular weight (M.W.) (for molecular compounds) and formula weight (F.W.) (for non-molecular compounds), are older terms for what is now more correctly called the relative molar mass ( M r ). [ 8 ]