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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 ...
Exabyte.io [7] - a cloud-native integrated platform for nanoscale modeling, supporting simulations at multiple scales, including Density Functional Theory and Molecular Dynamics; JCMsuite – a finite element analysis software for simulating optical properties of nanostructures; LAMMPS – Open source molecular dynamics code
The creation of mathematical models of molecular properties and behavior is referred to as molecular modeling, and their graphical depiction is referred to as molecular graphics. The term, "molecular model" refer to systems that contain one or more explicit atoms (although solvent atoms may be represented implicitly) and where nuclear structure ...
Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry , such software directly supports the aspects related to constructing molecular models, including:
The CCP4mg molecular graphics software [9] [10] from Collaborative Computational Project Number 4 is a related project with which Coot shares some code. The projects are focused on slightly different problems, with CCP4mg dealing with presentation graphics and movies, whereas Coot deals with model building and validation.
Qiskit is made of elements that work together to enable quantum computing. The central goal of Qiskit is to build a software stack that makes it easier for anyone to use quantum computers, regardless of their skill level or area of interest; Qiskit allows users to design experiments and applications and run them on real quantum computers and/or classical simulators.
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