Search Results for "potential energy surface"
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Showing 35 open source projects for "potential energy surface"
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Out-of-the-box scripts. Around-the-clock monitoring. Unmatched automation capabilities. Start doing more with less and exceed service delivery expectations.
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Send and receive SMS and fax online, from email, app or with our developer friendly SMS & fax API. HIPAA compliant & ISO 27001 certified. Outstanding value and 5-star service.
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rem
Open source approach to locally record and enable searching on Mac
Instantly access every moment you've had on your Mac, from now on. 100% local. No network. Open-source. I think the idea of recording everything you see has the potential to change how we interact with our computers and believe it should be open source. Also, that means there is no tracking/analytics of any kind, which means I don't know if you're running into bugs when you do. So please report any / all you find. -
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AWS IoT FleetWise Edge
AWS IoT FleetWise Edge Agent
Easily collect, transform, and transfer vehicle data to the cloud in near-real-time. AWS IoT FleetWise makes it easy and cost-effective for automakers to collect, transform, and transfer vehicle data to the cloud in near-real-time and use it to build applications with analytics and machine learning that improve vehicle quality, safety, and autonomy. Train autonomous vehicles (AVs) and advanced driver assistance systems (ADAS) with camera data collected from a fleet of production vehicles.... -
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Basic features: 1. Generate KPOINTS, POTCAR and INCAR for a given POSCAR file; 2. Elastic-constants using stress-strain or energy-strain methods; 3. Equation-of-state fitting; 4. Suggested k-paths for a given crystal structure; 5. Optical adsorption coefficient; 6. Band structure unfolding; 7. Fermi surface; 8. Density-of-states and band-structure; 9. Charge/spin density, Charge density difference; 10. Vacuum level and work function; 11. Wave-function analysis; 12. Molecular...
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MESMER is designed to analyze and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate systems over a wide range of pressures and temperatures, extract rate coefficients, analyze experimental data, fit model parameters and represent rate coefficients...
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ManageEngine's Endpoint Central is a Unified Endpoint Management Solution, that takes care of enterprise mobility management (including all features of mobile application management and mobile device management), as well as client management for a diversified range of endpoints - mobile devices, laptops, computers, tablets, server machines etc. With ManageEngine Endpoint Central, users can automate their regular desktop management routines like distributing software, installing patches, managing IT assets, imaging and deploying OS, and more.
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SIREN
Renewable Energy Network tool
SIREN demonstrates how electricity demand may be met by a mix of renewable energy sources. Users explore potential location and scale of renewable energy sources (stations, storage, transmission) to meet electricity demand. SIREN allows you to build scenarios for the energy mix for your area of interest. It is based around the map of your chosen area and allows you to visualise the layout of the existing electricity network plus the additional stations you place on the map to build your... -
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... of the molecular potential energy surface using mutually orthogonal Latin squares: Application to peptide structures. Biophys. J. 84, 2897 (2003). 2. Arun Prasad, P. & Gautham, N. A new peptide docking strategy using a mean field technique with mutually orthogonal Latin square sampling. J. Comput. Aided Mol. Des. 22, 815–829 (2008). 3. Viji, S. N., Prasad, P. A. & Gautham, N. Protein- Ligand Docking Using Mutually Orthogonal Latin Squares (MOLSDOCK). J. Chem. Inf. Model. 49, 2687–2694 (2009).
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Argo
ARGO is a program for analysis of electronic structure calculations
The `Argo' program draws its name from ancient Greek, referencing the vessel of the same name commissioned for Jason's renowned Argonauts expedition. This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to... -
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Digna Web Scanner
A tool to check web apps for vulnerabilty
... vulnerabilities that could allow attackers to trick users into performing unintended actions on a website. Insecure Direct Object References (IDOR): Scans for vulnerabilities that might enable attackers to access unauthorized data by manipulating direct object references. Open Ports: Detects open ports on the target web server to understand its potential attack surface. Content Security Policy (CSP): Checks if the website has a properly configured CSP to mitigate XSS and other injection RCE -
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Candy World II
Help Candy and her friends to save the Candy World.
Help Candy and her friends to save the Candy World from a evil scientist. After having drawing a circle of 10 flowers. Noopy bring Candy to life in a region of the paradize callen "The Candy World". You have now learn about Noopy's Ball: it has been stolen! Grab all of the Bones, Crescents, Hearts, Golden Bones to save this land. Go through 35 levels of challenges, good sounds effects, great music & beautiful graphics. This game is totally free and is for everyone. We... -
Chat with your business data with Looker. More than just a modern business intelligence platform, you can turn to Looker for self-service or governed BI, build your own custom applications with trusted metrics, or even bring Looker modeling to your existing BI environment.
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R-package to perform analysis of landmark based geometric morphometrics. Installation instructions: https://github.com/zarquon42b/Morpho/blob/master/README.md
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ClimateMachine.jl
Earth System Model that automatically learns from data
The ClimateMachine is a software package that models the evolution of the Earth system over weeks to centuries. The ClimateMachine solves three-dimensional partial differential equations for the distributions of water, momentum, energy, and tracers such as carbon in the atmosphere, oceans, and on land. The ClimateMachine will harness a wide range of Earth observations and data generated computationally to predict the evolution of Earth’s climate and features such as droughts, rainfall extremes... -
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Rocstar Multiphysics Application
Parallel coupled multiphysics simulation application
Rocstar is a multiphysics simulation application designed to do fluid-structure interaction (FSI) across moving, reacting interfaces. Rocstar couples multiple domain-specific simulation packages and disparately discretized domains and provides several simulation-supporting services including conservative and accurate data transfer, surface propagation, and parallel I/O. Rocstar is MPI parallel and routinely executes large simulations on massively parallel platforms. Rocstar was originally... -
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ParamIT
a Toolset for Molecular Mechanical Force Field Parameterization
... of molecule-water complexes with graphical user interface (GUI), 2) semi-automatic frequency analysis using symbolic potential energy distribution matrix and comparison of optimized internal coordinates, 3) GUI for charge fitting with three modes: manual, Monte-Carlo sampling or brute force, and 4) GUI for dihedral terms fitting. The usage of these tools decreases the labor effort, lowers manual input errors and reduces the time needed for accurate MM parameterization efforts. -
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SAMFF
A Refined Empirical Force Field to Model Protein-SAM Interactions
Understanding protein interaction with material surfaces is important for the development of nanotechnological devices. The structures and dynamics of proteins can be studied via molecular dynamics (MD) if the protein-surface interactions can be accurately modeled. Based on AMBER14 and GAFF, we systematically tuned the Lennard-Jones parameters of selected amino acid sidechains and the functional group of SAM with repeated metadynamics and umbrella sampling simulations. The final parameter set... -
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ImatiSTL
Fix STL files for 3D printing
ImatiSTL is a C++ library for applications that need to finely post-process raw polygon meshes represented by STL files. It is particularly useful in 3D printing scenarios: the repairing functions provided by ImatiSTL bridge the gap between printable meshes and real-world meshes with diverse potential defects and flaws (e.g. degenerate triangles, self-intersections, surface holes, ...). ImatiSTL provides both functions for local mesh repairing and methods for global remeshing. Local repairing... -
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CO2 laser mark
CO2 Laser Mark Ink
... Permanent Abrasion resistant withstand high temperatures,prolonged UV and moisture exposure High Contrast Black marks improve contrast for improved machine readability Maintains substrate integrity Bonds to the product surface with minimal thermal energy Flexibility Laser process facilitates variable data such as barcodes, serialization and personalization Ability to mark metal with an inexpensive CO2 laser -
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The extensible PyPES library is based upon the PyPES library of high quality semi-global potential energy surfaces, http://pypes-lib.sourceforge.net Additionally, the extensible PyPES library provides the ability to construct force field expansions in curvilinear internal coordinates using ab initio data obtained from the GAMESS suite of quantum chemical software. These force fields may then be transformed into rectilinear normal mode coordinates for calculating anharmonic vibrational...
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The VPT2-screened PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis, vibrational perturbation theory and vibrational configuration interaction (VCI) algorithms, with VCI matrix elements chosen iteratively according to VPT2 energy contributions, across a range of significance thresholds...
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PyVCI
Vibrational configuration interaction code for simulating IR spectra
The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Quartic... -
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tabipb
A treecode-accelerated boundary integral Poisson-Boltzmann solver
TABI (treecode-accelerated boundary integral) solves the linear Poisson-Boltzmann equation. The solver employs a well-conditioned boundary integral formulation for the electrostatic potential and its normal derivative on the molecular surface, which is triangulated and the integral equations are discretized by centroid collocation. The linear system is solved by GMRES iteration and the matrix-vector product is carried out by a Cartesian terraced which reduces the cost from O(N^2) to O(N*logN... -
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ProtPOS
Prediction of PROTtein Preferred Orientation on a Surface
ProtPOS is a self-contained, lightweight, and easy-to-use software package for predicting the preferred orientation of protein on a given surface upon initial adsorption. It searches quickly for the low energy protein poses in all translational and rotational degrees of freedom of the protein with respect to the surface using particle swarm optimization. Each successful run returns the lowest energy orientation of the protein on the surface in PDB format, which is readily used for MD... -
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PyPES Library
Library of analytic potential energy surfaces
The PyPES library is a python-based library of high quality semi-global potential energy surfaces for 50 molecules, each containing 3-6 atoms. The PyPES code enables the generation of energy derivatives to 6th order about any point on the potential energy surface in a range of common coordinate systems, including curvilinear internal, Cartesian and normal mode coordinates. For portability, FORTRAN, C, MATLAB and Mathematica wrappers are provided to interface with PyPES, reading in PyPES... -
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PyWham
Python implementation of the Weighted Histogram Analysis Method (WHAM)
Latest version is 1.2, released Mar 12, 2016 PyWham is a flexible and fully customizable implementation of the Weighted Histogram Analysis Method (WHAM) in Python 2. PyWham has been carefully designed with flexibility in mind. Some of its features are: (1) any number of reaction coordinates, (2) any form of potential, (3) compatibility with Python syntax and Python math module and (4) support for user-defined functions. Knowledge of Python is not required. -
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Pi-Space Physics Software
A Physics Theory for Unifying Classical, Quantum and Relativistic Phys
This is the Official Software of the Pi-Space Physics Theory created by Martin Brady. I have a B.Sc. in Computer Applications from Dublin City University and I have an interest in software implementation of Physics. The Theory includes a Quantum Theory of Gravity as well as a reworking of Classical versions of Newton's Formulas. The Theory is based on a set of Relativistic Diagrams called Pi-Space Diagrams for those new to the Theory. License :: Creative Commons Attribution... -
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ppienergy
Compute Protein Protein Interaction Energy Profile
... computed to generate energy landscapes. Cumulative energy profiles of protein-protein complexes were generated for observing trends in the context of geometry (parallel, terminal), surface areas (large, medium, small) and interacting partners (homomer, heteromer).