Search Results for "automatic"

- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research. - Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390 - Developed with Synchronized functioning of Python and Batch scripts -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . Contact us -...

...With a very easy-to-use GUI, anyone is now able to quickly set up and perform large scale dynamical and complex engineering physics simulations, with coupled fluid flow, heat transfer, structural mechanics, chemical transport, and electromagnetics effects, without having to learn complex programming. In addition to built-in CAD and pre/post-processing, automatic mesh generation, and multi-physics solvers, FEATool also seamlessly integrates the state-of-the-art OpenFOAM [1], SU2, and FEniCS CFD and FEA solvers. Moreover, native itegration with MATLAB and Python allows advanced simulation scripts and programmatic use cases such as in AI and machine learning [2]. [1]: https://www.featool.com/Easy-to-Use-OpenFOAM-GUI/ [2]: https://featool.com/model-showcase/2024-11-12-CFD-and-Flow-Prediction-Based-on-Deep-Learning

A symbolic framework for C++, Python and Octave implementing automatic differentiation by source code transformation in forward and reverse modes on sparse matrix-valued computational graphs.

...The developed toolkit helps the researchers in following ways: 1) automating the creation of multiple input files for quantum and molecular mechanics programs, 2) automating the output analysis and 3) substitute the use of full MM programs with a faster specialized one. The developed tools include: 1) generator of molecule-water complexes with graphical user interface (GUI), 2) semi-automatic frequency analysis using symbolic potential energy distribution matrix and comparison of optimized internal coordinates, 3) GUI for charge fitting with three modes: manual, Monte-Carlo sampling or brute force, and 4) GUI for dihedral terms fitting. The usage of these tools decreases the labor effort, lowers manual input errors and reduces the time needed for accurate MM parameterization efforts.

QtoNum is a calculator for qualitative values (-, +), intervals and crisp numbers with arbitrary precision. QtoNum also handles infinitesimals and infinites. All these types can be mixed in expressions and conversions are performed automatically. QtoNum can be used as an interactive calculator (command line) and as a calculus library.

'caseGen' allows you to simplify your numerical simulation problem! Actual its not fairly tested so please contact me if you see any refinements or found bugs.

Differential-algebraic simulator in python. Process and control systems are modelled w/ bloc diagrams. It allows algebraic loops, has an automatic steady-state computation, detects singular systems, and uses variable time-step transient integration.

General purpose discrete event simulation (DES) framework for the Python programming language. Khronos gathers ideas from other simulation software and tries to provide a simple and poweful toolset for simulation of discrete systems.

Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... For more information on dependencies and usage, please read the Documentation. Users are welcome...

The Automatic Model Optimization Reference Implementation, AMORI, is a framework that integrates the modelling and the optimization processes by providing a plug-in interface for both. A genetic algorithm and Markov simulations are currently implemented.