Search Results for "cpp set up"

This tool is an integrated graphical interface that simplifies molecular dynamics simulations using Gromacs. It provides a structured, tab-based environment to set up, execute, and analyze simulations data without complex command-line operations. The software automates tasks such as topology generation, solvation, ion addition, minimization, equilibration, and production runs while executing GROMACS commands in the background. Built-in monitoring tracks CPU, RAM, and disk usage to ensure stable performance during parallel processing. ...

FEATool Multiphysics (https://www.featool.com) is a fully integrated toolbox for computer aided engineering CAE, finite element analysis & fluid dynamics simulations. 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. ...

This python package aims to help people set up and analyze molecular dynamics simulations in aqueous-organic solvent mixtures. See D. Alvarez-Garcia et al. Journal of Medicinal Chemistry, 2014.

...It uses Python programming language for definition of its API. Itegrates visual components for limited post-processing. Provides access to some GUI components for more efficient set up the simulation cases.