Search Results for "atoms, molecules and ions"
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Showing 19 open source projects for "atoms, molecules and ions"
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HubSpot is an AI-powered customer platform with all the software, integrations, and resources you need to connect your marketing, sales, and customer service. HubSpot's connected platform enables you to grow your business faster by focusing on what matters most: your customers.
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Red Hat Enterprise Linux (RHEL) on Microsoft Azure provides a secure, reliable, and flexible foundation for your cloud infrastructure. Red Hat Enterprise Linux on Microsoft Azure is ideal for enterprises seeking to enhance their cloud environment with seamless integration, consistent performance, and comprehensive support.
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HomotopyContinuation.jl
A Julia package for solving systems of polynomials
.... An example of an non-algebraic objective function whose derivative is algebraic is the Kullback–Leibler divergence. Homotopy continuation methods allow us to study the conformation space of molecules as for example cyclooctane (CH₂)₈. This molecule consists of eight carbon atoms aligned in a ring, and eight hydrogen atoms, each of which is attached to one of the carbon atoms. -
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ChainSafe UI Monorepo
ChainSafe Files & Storage UI Monorepo
The repository is broken up into packages, managed using yarn workspaces. You can find these in the packages directory. Various components (atoms/molecules) are used in the development of UI's. This package forms the base of the UI providing composable components, form elements, icons, small-scope elements. Theme context and other utilities for generating and using the theming capabilities. -
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MSCC Applications Support
Materials and Computational Chemistry applications on HPC platform
Five software i.e. AMDKIIT , ANN-CI, LITESOPH, MTASpec, and µ2mech are developed as an outcome of the Materials and Computational Chemistry (MSCC) project under the National Supercomputing Mission (NSM). These are the set of codes (software) developed by the investigators to perform the computations to study the properties of atoms, molecules, clusters, alloys, bio-molecules, and composite materials using high-performance computing (HPC). For more information on the softwares developed under... -
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Molecular Dynamics Studio
Molecular Dynamics Cell Construction
This is a collection of software modifications created to integrate NanoEngineer-1, PACKMOL and MSI2LMP for the purpose of easily creating molecular dynamics cells. 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... -
ConnectWise ScreenConnect, formerly ConnectWise Control, is a remote support solution for Managed Service Providers (MSP), Value Added Resellers (VAR), internal IT teams, and managed security providers. Fast, reliable, secure, and simple to use, ConnectWise ScreenConnect helps businesses solve their customers' issues faster from any location. The platform features remote support, remote access, remote meeting, customization, and integrations with leading business tools.
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cdview
"cdview" is a visualization soft for molecular simulation
"cdview" can visualize coordinates of particles, such as atoms and molecules in molecular simulation. -
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AmberAnalysis
Command-line tools for analyzing Amber Molecular Dynamics simulations.
A suite of command-line tools for analyzing chemically relevant features of an Amber Molecular Dynamics simulation. Can detect the position of a planar interface between two substances and plot density relative to that interface for atoms of an arbitrary type, name, charge, or residue. Orientation of three-atom residues (such as water) may be calculated and plotted. Uses parallel processing to detect hydrogen bonds, and can produce a bonding profile. Output files can be displayed as graphs... -
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Molecular Dreams
C++ High level framework thinked for javascript
..., Windows, Android and others. Finally and simplifying my thoughts, I could say, Variables and Procedures are Energy-Quantum, Objects are Atoms, Applications are Molecules, and so System is the Matter. -
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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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Notice: RMG-Java is no longer in active development. Please find the latest version written in Python at http://reactionmechanismgenerator.github.io To see the website o the old Java version of RMG, visit http://rmg.sourceforge.net RMG (Java version) is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react (currently limited to C, H, O, and S atoms).
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Managing your therapy and rehab practice is a time-consuming process. You spend hours on paperwork, billing, scheduling, and more. Raintree’s Therapy & Rehab EHR is here to help you manage your practice more efficiently. With our all-in-one solution, you’ll get the tools you need to streamline your therapy and rehab practice, improve patient care, and get back to doing what you love.
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piv_clustering
structural clustering of atomic trajectories based on PIV
This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The approach... -
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Calculates Natural Product(NP)-likeness of a molecule, i.e. the similarity of the molecule to the structure space covered by known natural products. NP-likeness is a useful criterion to screen compound libraries and to design new lead compounds. Maven dependancy: <dependency> <groupId>uk.ac.ebi.cheminformatics</groupId> <artifactId>NP-Likeness</artifactId> <version>2.1</version> </dependency> Required repository: <repositories> ...
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Truncate Trajectory (VMD plugin)
reduces the size of MD trajectories
... be also provided in the original trajectory files (if not please contact me: tevang3@gmail.com). In the current version you can define how many water molecules to keep but not other hetero compounds. If you want to keep other hetero compounds (e.g. ions, ligands, etc.) then you will have to keep ALL of them. In future versions you will be able to specify how many non-water hetero compounds to keep (development is under way). -
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XML Schema for Atoms, Molecules and Solids
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MPQC
Massively Parallel Quantum Chemistry program
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. -
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Atom by Zachary Wormleighton
A small, extremely addictive, arcade-style game.
ATOM by Zachary Wormleighton Story: The game pitts you, the player, in a futile battle against a host of angry ions. You are the almighty atom with 111 electrons - but, you're extremely unstable. You must fire electrons at the enemy to destroy the Helium-2 atoms and steal their electrons trying to survive in the nuclear prison you're in. Objective: You must try and survive as long as you can in the arena-area and rack up as many points as possible. You will be given collectable upgrades... -
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Quantum Monte Carlo algorithms expressed in Python. This code calculates electronic properties of atoms and molecules from first principles.
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QMcBeaver is an object-oriented program to perform Quantum Monte Carlo calculations on atoms and molecules. It is designed to be easy to modify, allowing new ideas to be quickly implemented.
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Tautomer generator is a program that generates a set of molecules (tautomers) from a molecular core and number of hydrogen atoms.
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Qumax is an object-oriented Quantum Monte Carlo Program. It allows to perform calculations on atoms, molecules, solids, and provides different techniques to carry out calculations like Variational, Diffusion, Reptation, Stochastic Reconfiguration.
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