Search Results for "state-thread"

We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and...

...Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. Allowing for visualization of dynamics 'on the fly', WavePacket is easy to use . First established in 2004, the present Matlab version is in a stable, mature state. Further development mainly by Burkhard Schmidt at WIAS and FU Berlin. See also our articles at https://doi.org/10.1016/j.cpc.2016.12.007 https://doi.org/10.1016/j.cpc.2018.02.022 https://doi.org/10.1002/JCC.26045

A package for transient and steady state simulation of organic solar cells.

Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.

QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. See https://qmforge.net for more info.

...It offers new algorithm for concurrent peak deconvolution at different heating rates and provides full kinetic analysis of these data, including isoconversional methods for Ea, determination of reaction model and full kinetic triplet, Avrami coefficients, and dimensionality of crystal growth for reactions in the solid state. The project is currently in alpha stage, where individual modules will be provided for data analysis. The modules for peak deconvolution, peak profile analysis and determination of Ea and lnA will be provided first. Full GUI will be provided in beta stage. Due to computational limitations, the code is partly programmed in Python and partly in R. ...

Educational software for studying quantum mechanics. This is the 3rd incarnation of QUANTX software created for Physics Department of Novosibirsk State University. The first version of this software was used in 1985-1991, and the second one was in use since 1991 till 2011. This 3rd version should be useful for universities of Russia and CIS. Translation into English is underway.

SAC (Symbolic Analysis and Control) is a toolbox for people working in control theory. It will help to the analysis and synthesis of nonlinear systems described by state equations (with or without delays).

OpenPIV is an initiative of scientists to develop a software, algorithms and methods for the state-of-the-art experimental tool of Particle Image Velocimetry (PIV) which are free, open source, and easy to operate.

A state-of-the-art full-potential linearised augmented-planewave (FP-LAPW) code. Designed to be as developer friendly as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.

CT8K is an experimental quantum chemistry program intended to bring state of the art methods to the desktop PC

chamber is a reactive hydrodynamic modeling tool specifically designed for small arms interior ballistics research. Multiple equations of state and burn models are supported. chamber is an adaptation of the BKW, SIN, 2DL and 2DE codes in one package.

PFMD performs a Molecular Dynamics simulation of some polarizable fluids at the liquid state by means of a dissociable potential. Supported molecules are H2O (water) and MX3, where M is a metal among Al, Fe, or Ga and X is a halogen among Cl, Br, or I.