Showing 6 open source projects for ".atom"

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  • 1
    almost - all atom molecular simulation toolkit - is a fast and flexible molecular modeling environment that provides powerful and efficient algorithms for molecular simulation, homology modeling, de novo design and ab-initio calculations.
    Downloads: 0 This Week
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  • 2

    Molecular Dynamics Studio

    Molecular Dynamics Cell Construction

    ...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. The MMP file format was extended and integrated into all three software applications. http://www.nanoengineer-1.net http://www.ime.unicamp.br/~martinez/packmol/ http://lammps.sandia.gov/
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    Downloads: 10 This Week
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  • 3

    RAtom

    solves nonlinear Kohn-Sham equation for the neutral atom.

    RAtom solves nonlinear Kohn-Sham equation for the neutral atom. The adaptive algorithm based on finite element method (FEM) is implemented. Discretization of the differential eigenvalue problem is done by finite element method with Lobatto polynomials as a basis functions. High order Gauss quadratures are applied in order to obtain the total energy of atom with absolut accuracy of 1E-6 hartree.
    Downloads: 0 This Week
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  • 4
    polypy
    **(9 march 2016) this project is continued on github : http://jaapkroe.github.io/polypy ** Python script to analyze (shortest-path) rings in structures read from xyz-files. It can be useful for example to identify defects in crystal structures or molecules.
    Downloads: 0 This Week
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    Smart Business Texting that Generates Pipeline

    Create and convert pipeline at scale through industry leading SMS campaigns, automation, and conversation management.

    TextUs is the leading text messaging service provider for businesses that want to engage in real-time conversations with customers, leads, employees and candidates. Text messaging is one of the most engaging ways to communicate with customers, candidates, employees and leads. 1:1, two-way messaging encourages response and engagement. Text messages help teams get 10x the response rate over phone and email. Business text messaging has become a more viable form of communication than traditional mediums. The TextUs user experience is intentionally designed to resemble the familiar SMS inbox, allowing users to easily manage contacts, conversations, and campaigns. Work right from your desktop with the TextUs web app or use the Chrome extension alongside your ATS or CRM. Leverage the mobile app for on-the-go sending and responding.
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  • 5
    3 levels density matrix simulation. Currently it enables you to get time solvetions for three-level systems. It's generates files with time solvetions for density matrix. In the future It will solve multilevel atomic system on MPI.
    Downloads: 0 This Week
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  • 6
    MIPGen

    MIPGen

    Simple Molecular Interaction Potential Generator in Python

    Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... For more information on dependencies and usage, please read the Documentation. Users are welcome...
    Downloads: 0 This Week
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