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. ...

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

GridLAB-D is a new power system simulation tool that provides valuable information to users who design and operate electric power transmission and distribution systems, and to utilities that wish to take advantage of the latest smart grid technology. It incorporates advanced modeling techniques with high-performance algorithms to deliver the latest in end-use load modeling technology integrated with three-phase unbalanced power flow, and retail market systems. Historically, the inability to effectively model and evaluate smart grid technologies has been a barrier to adoption; GridLAB-D is designed to address this problem. ...

...The FMI++ library addresses this problem for models and tools with interfaces according to the FMI specification by providing high-level functionalities, which ease the handling and manipulation of such models and tools. Furthermore, the FMI++ library provides utilities to implement FMI-compliant interfaces for a large class of simulation tools. The FMI++ library intends to bridge the gap between the basic FMI specifications and the typical requirements of simulation tools. It is distributed using a BSD-like license.

This package provides high-level interface utilities for MCMC models via Just Another Gibbs Sampler (JAGS), facilitating the use of parallel (or distributed) processors for multiple chains, automated control of convergence and sample length diagnostics, and evaluation of the performance of a model using drop-k validation or against simulated data. Template model specifications can be generated using a standard lme4-style formula interface to assist users less familiar with the BUGS syntax. ...

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.

General numerical simulation software in C++. Provides a basic and very general library to automate simulation housekeeping details such as configuration file managment. Utilities and examples are also planned. [[WE HAVE MOVED TO GITHUB http://github.com/tgrigera/glsim ]]

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)