Search Results for "utilities"

...The source includes force-field, electrostatics, constraints, thermostats, pressure control, water models, QMCF/QM-MM, external-QM interfaces, conversion tools, and analysis utilities. Interfaces are available for xTB, DFTB+, Gaussian, Turbomole, CRYSTAL, and ASE-based workflows. External programs must be installed separately. Installation: open the Code tab and download or clone the complete repository. On Linux, open a terminal in `qmcf2_installer` and run: `python3 qmcf2_installer.py3` Review the detected compilers, libraries, paths, and warnings, then start the build. ...

...Beyond simulation execution, it includes advanced trajectory processing and analysis tools such as RMSD, RMSF, SASA, clustering, PCA, hydrogen-bond analysis, Ramachandran plots, and FEL mapping. With integrated visualization and plotting utilities, it offers a unified platform for researchers, educators, and students to perform complete MD workflows efficiently and reproducibly. Our Goal is to bring MD simulations to every biologist's toolkit.

Hermes -- a set of libraries and tools for the support of scientific simulation and data archival.

...It allows developers and researchers to run detailed rigid body simulations with contacts directly from Python, making MuJoCo easier to integrate into machine learning workflows. The library is compatible with MuJoCo version 2.1 and supports Linux and macOS, while Windows support has been deprecated. It provides utilities for loading models, running simulations, and accessing simulation states in real time, along with visualization tools for rendering environments. The project also includes interactive examples showcasing collision handling, texture randomization, state resetting, and robot control. By bridging MuJoCo with Python, mujoco-py enables rapid prototyping, training, and evaluation of AI agents in physics-rich environments.

...More specifically, OpenNum lets you · to collect a hierarchical dataset, · to call any executable file and · to visualize scalar and vector fields, plot graphs or show simple plain text files. It also has other useful utilities specifically designed for numerical simulation packages: · it allows managing a centralized materials dataset; · it can read several finite element mesh formats and several field formats.

Collection of utilities based on two basics classes: Matematica and VarData. Matematica) performs math operations on vectors and matrices for smoothing, interpolation, convolution, image processing... VarData) manipulate a structure of points connected by links. Addraw) openGL engine. ElPoly) analyze mechanical properties of polymer and membrane like structures.

Use SASSIE to generate and manipulate large numbers of molecular structures and then calculate the SAXS, SANS, and neutron reflectivity profiles from atomistic structures. Use for intrinsically disordered proteins. We need alpha-testers and developers.

Collection of utilities to link together various simulation codes relevant to the analysis and optimisation of Human Powered Vehicles (HPVs)