Search Results for "force-quit"
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Showing 86 open source projects for "force-quit"
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LAMMPS
Public development project of the LAMMPS MD software package
...The software is widely used in materials science, chemistry, physics, nanotechnology, soft matter, and computational engineering. It supports many interaction models, including pair potentials, many-body potentials, reactive force fields, bonded interactions, long-range electrostatics, and user-extendable packages. LAMMPS is script-driven, so users can define simulation geometry, force fields, integration methods, output, and analysis behavior through input files. Its main value is combining broad scientific flexibility with scalable parallel performance for complex molecular and mesoscale simulations. -
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DL_POLY
General purpose classical molecular dynamics (MD) simulation software
...It is used for molecular modeling in chemistry, physics, materials science, and condensed-matter research. DL_POLY provides a mature simulation environment for studying atomic and molecular systems under classical force-field descriptions. Its main value is offering a long-running, research-grade MD package with a strong focus on parallel execution and general scientific use. -
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
...Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU. -
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AtomicJ
Application for analysis of AFM data
...It implements novel procedures for analysis of force curves which allow for greater resistance to model deviations. AtomicJ can process force maps, it generates maps of Young’s modulus, adhesion force, transition indentation, sample height and the deformation. The results of force maps processing can be visualized in 3D. -
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idcs-documentation
Documentation for Insertion Device Control System at HZB
The Helmholtz-Zentrum Berlin (HZB) operates the BESSY II synchrotron. Many Insertion Devices at BESSY II are Undulators which are moveable magnetic structures that force the electron beam on a curved trajectory creating synchrotron radiation. This project completely documents the Insertion Device Control System. -
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Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling.
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HCalculator
HCalculator - Professional Hydraulic Calculator
PROFESSIONAL HYDRAULIC CALCULATIONS A reliable engineering application created for designers, mechanics, and machine technicians. Perform precise technical calculations instantly, completely securely, and without ads. -
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idcp
Control program for Undulators at the BESSYII Synchrotron
The BESSY II synchrotron is operated at the Helmholtz-Zentrum Berlin. Undulators are moveable magnetic structures that force the electron beam on a curved trajectory creating synchrotron radiation. This project is the undulator control software. -
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QMCF2
Quantum Mechanical Charge Field - Molecular Dynamics
QMCF2 is a molecular-simulation package for molecular dynamics, Monte Carlo, geometry optimization, molecular mechanics, and combined quantum-mechanical/molecular-mechanical calculations. 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. ... -
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CemCon
Automated SMILES-to-optimized 3D molecular structure converter
CemCon is a desktop application developed for automated batch conversion of SMILES strings into optimized 3D molecular structures. The software is designed to simplify ligand preparation workflows for molecular docking, virtual screening, molecular dynamics simulations, and other Computer-Aided Drug Design (CADD) applications. Developed by Abhijit Reang and Sandip Das under the supervision of Dr. Arabinda Ghosh, Department of Molecular Biology and Bioinformatics, Tripura University,... -
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Tom Beam
Continuous Beam Design - Solve F&M - Elastic Curve
Easy to use single span or continuous (multi-span) beam analysis program with user-friendly interface to build beams with library of loads. Capable of solving statically indeterminate forces and moments and beam deflections. Considers in-plane static loading. Load library includes concentrated forces or moments, uniformly distributed loads which can be overlapped for a composite effect. Includes a library to select AISC common structural shapes with automatic property extraction. In... -
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Zgoubi is a raytracing code. Since 1972 it pushes charged particles through accelerators and beam lines, by stepwise solution of Lorentz force equation - and their spins via Thomas-BMT differential equation. Zgoubi simulates beam dynamics and polarization in a variety of accelerators (storage ring, synchrotron, cyclotron, betatron, microtron, FFAG, multi-pass ERL, etc) and optical systems (beam lines, magnetic and electrostatic optical components, time-of-flight and mass spectrometers, etc). ...
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Social Network Visualizer
Social Network Analysis and Visualization software
Visit our new site: http://socnetv.org Social Network Visualizer (SocNetV) is a social network analysis and visualization application. You can draw a social network (graph/digraph) or load an existing one (GraphML, UCINET, Pajek, etc), compute cohesion, centrality, community and structural equivalence metrics and apply various layout algorithms based on actor centrality or prestige scores (i.e. Eigenvector, Betweenness) or on dynamic models (i.e. Kamada-Kawai spring-embedder) -
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DoSA-3D
3D open source actuator simulation software
DoSA-3D is a 3D open source software for magnetic force analysis of actuators and solenoids. Not only individuals but also companies can use the program for free and participate in the development of it themselves. The program environment is developed to be similar to that of product development, so even product developers who have not majored in analysis can easily analyze the magnetic force of actuators. -
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DoSA-2D
2D open source actuator simulation software
DoSA-2D is a two-dimensional open source software for magnetic force analysis of actuators and solenoids. Not only individuals but also companies can use the program for free and participate in the development of it themselves. The program environment is developed to be similar to that of product development, so even product developers who have not majored in analysis can easily analyze the magnetic force of actuators or solenoids. -
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CAMPARI
Software for molecular simulations and trajectory analysis
...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 analyzing molecular simulations, in particular of systems of biological relevance. It focuses on a wide availability of algorithms for (advanced) sampling and is capable of combining Monte Carlo and molecular dynamics in seamless fashion. ... -
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ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation : http://alamode.readthedocs.io/en/latest/ git repository : https://github.com/ttadano/alamode -
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Project: Olympus
An Arduino-based Altitude and IMU Payload for Model Rocketry
Project: Olympus is an engineering project that utilizes an Arduino Nano microcontroller to create an electronic payload that records altitude, g-forces experienced by the rocket, as well as roll rate. Included with the code is a 132 page Project Manual that takes you through the design and construction of the electronic payload. It also includes sections on the construction of the Estes Olympus rocket. A detailed code review of each section of code is included. We take a detailed look... -
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MapSCII
Braille & ASCII world map renderer for your console
...Highly optimized algorithms for a smooth experience. 100% pure JavaScript! Arrows up, down, left, right to scroll around. Press a or z to zoom in and out. Press c to switch to block character mode, and press q to quit. If your terminal supports mouse events you can drag the map and use your scroll wheel to zoom in and out. -
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2D Structural Analysis
Determine the bending moments, shear forces, axial forces and displace
2D Structural Analysis in Python by Ritchie Vink A collection examples of 2D Finite Element Analysis (FEA) made with Jupyter Notebook Lab - https://jupyter.org/ To install Jupyter - https://jupyter.org/install ===== App is available on Play Store -> https://play.google.com/store/apps/details?id=com.ulm.struct If you want to download a python editor for your android smartphone follow this link -> https://play.google.com/store/apps/details?id=com.ulm.python -
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Molecular Dynamics Studio
Molecular Dynamics Cell Construction
...NanoEngineer-1 is a molecular CAD software written by Nanorex and provides the user an easy way to create molecules, while the software modifications allow the user to type atoms using multiple force fields. PACKMOL can generate a random collection of molecules using the molecule templates from NanoEngineer-1 thus providing the initial MD cell. Modifications to PACKMOL allow the atom type data to be passed through to the MSI2LMP software. MSI2LMP creates a LAMMPS input file based on class I or class II force fields. MSI2LMP was modified to use numerically coded force field data generated by NanoEngineer-1. ... -
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ParamIT
a Toolset for Molecular Mechanical Force Field Parameterization
ParamIT is a toolkit aiding the development of molecular mechanical force field parameterization of small, drag like, molecules within CHARMM general force field (CGenFF) protocol. 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. -
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PF_HP
Prediction of proteinfolding in 2D HP model
Even in the simplified two dimensional HP-model (hydrophob/polar) the prediction of proteinfolding is NP complete. We implement a brute force algorithm with serial and parallel execution to solve short inputs of HP sequences (0-1 bitstrings). Selbst im vereinfachten zweidimensionalen HP-Modell (hydrophob/polar) ist die Proteinfaltung bereits NP-vollständig. Hier implementieren wir einen brute-force Algorithmus zur Lösung kurzer Eingabesequenzen (0-1-Bitstrings) für die Proteinfaltung. ... -
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lottie vectors
Create, display and process 2D vectors in a 3D window.
...The basic idea is simple, take a vector defined in one of a few different types of data formats and map it on the screen. Add another vector and you start to form a 'route'. Each route or position vector can be accompanied with a 'force' vector. This can be used to show something acting on a position with direction and magnitude. Finally you can give each position a tag to display on screen. This could be a common math symbol or greek letter, start/end signposts, or a number of the position either from the begining or after a reset. After all the information has been loaded for your dataset. ... -
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MolDynSim
TrajLab subproject: Molecular dynamics simulations in MATLAB
...While the authors are aware that many other highly specialized and highly optimized program packages for the same purpose exist (e. g. AMBER, GROMACS, NAMD, etc.), the MATLAB environment offers easy access to manipulating the codes, testing novel algorithms, non-standard force fields and performing all kinds of numerical experiments. To be used mainly in research and teaching! Started early 2010, MolDynSim is still in an early (alpha) stage, and any help in further development is highly appreciated. Developed mainly by B. Schmidt (FUB)
