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Showing 21 open source projects for "j chem draw"
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When it comes to cybersecurity, what your clients don’t know can really hurt them. And believe it or not, keep them safe starts with asking questions. With ConnectWise Identify Assessment, get access to risk assessment backed by the NIST Cybersecurity Framework to uncover risks across your client’s entire business, not just their networks. With a clearly defined, easy-to-read risk report in hand, you can start having meaningful security conversations that can get you on the path of keeping your clients protected from every angle. Choose from two assessment levels to cover every client’s need, from the Essentials to cover the basics to our Comprehensive Assessment to dive deeper to uncover additional risks. Our intuitive heat map shows you your client’s overall risk level and priority to address risks based on probability and financial impact. Each report includes remediation recommendations to help you create a revenue-generating action plan.
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BrightGauge, a ConnectWise solution, was started in 2011 to fill a missing need in the small-to-medium IT Services industry: a better way to manage data and provide the value of work to clients. BrightGauge Software allows you to display all of your important business metrics in one place through the use of gauges, dashboards, and client reports. Used by more than 1,800 companies worldwide, BrightGauge integrates with popular business solutions on the market, like ConnectWise, Continuum, Webroot, QuickBooks, Datto, IT Glue, Zendesk, Harvest, Smileback, and so many more. Dig deeper into your data by adding, subtracting, multiplying, and dividing one metric against another. BrightGauge automatically computes these formulas for you. Want to show your prospects how quick you are to respond to tickets? Show off your data with embeddable gauges on public sites.
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
...", J. Chem. Theory Comput. 11 (2015), 2517-2524 L.C.Kröger, W.A.Kopp, M.Döntgen, K.Leonhard, "Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations", J. Chem. Theory Comput. 13 (2017), 3955-3960 M.Döntgen, F.Schmalz, W.A.Kopp, L.C.Kröger, K.Leonhard, "Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations", J. Chem. Inf. Model. 58 (2018), 1343-1355 Check the Wiki for bug reports and fixes. -
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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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ERmod
Approximate solvation free energy calculator
ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method (J. Chem. Phys. 113, 6070 (2000)). The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER. -
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GenForm
Generation of molecular formulas by high-resolution MS and MS/MS data
This is an open source implementation of molecular formula calculation by high resolution MS and MS/MS data as described in M. Meringer, S. Reinker, J. Zhang, A. Muller: MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. MATCH Commun. Math. Comput. Chem. 65, 259-290, 2011. The software user manual is available here: https://www.researchgate.net/publication/307964728_MOLGEN-MSMS_Software_User_Manual Example MS and MS/MS data files for GenForm can... -
ConnectWise CPQ, formerly ConnectWise Sell, is a professional quote and proposal automation software for IT solution providers. ConnectWise CPQ offers a wide range of tools that enables IT solution providers to save time, quote more, and win big. Top features include professional quote or proposal templates, product catalog and sourcing, workflow automation, sales reporting, and integrations with best-in-breed solutions like Cisco, Dell, HP, and Salesforce.
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Aestel
Applications for data management
"Information is data in action", and, consequently, having good quality data is essential. The AESTEL package contains two highly configurable applications for data management: A data loader and a reporting application, i.e. DataLoader and AEREA, respectively. The data loader application applies user-defined instructions to validate, process and load data. The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data... -
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Estimates the maximum random close packing fraction of hard spheres with a distribution of diameters, based upon an algorithm in J. Chem. Phys. 131, 244104 (2009).
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DIFRATE
DIstortion Free Relaxation Analysis TEchnique (DIFRATE) software
The DIFRATE software is used for analysis of NMR relaxation data for dynamics characterization. The code is based on the dynamics theory presented in: Albert A. Smith, Matthias Ernst*, Beat Meier*. "Optimized 'detectors' for dynamics analysis in solid-state NMR." J. Chem. Phys, 148, 045104 (2018). DOI: https://doi.org/10.1063/1.5013316 Updates in version 2 allow separation of tumbling in solution and internal motion, include more experiment types, and simplify detector design... -
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This is a standalone program for a) the calculation of diffusion coefficients of sorbates inside nanoporous materials at different loadings by using transition rate constants and for b) solving the master equation for a system consisted of a large number of unit cells per each direction. It is based on the following published paper "Kolokathis, P. D., Braun, O. M.. J. Comput. Chem. 2019, 40, 2053– 2066. DOI: 10.1002/jcc.25857"
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OpenGrowth
OpenGrowth is a program which constructs de novo ligands for proteins.
OpenGrowth is a research program which grows new ligands in proteins by connecting small organic fragments. The details can be found in the original publication "OpenGrowth: an automated and rational algorithm for finding new protein ligands" (J. Med. Chem., http://dx.doi.org/10.1021/acs.jmedchem.5b00886). To use OpenGrowth, you will need OpenGrowth_1.0.zip and Resources_1.0.2.zip that can be found by clicking on the Files menu in the horizontal bar at the top (https://sourceforge.net... -
ConnectWise PSA (formerly Manage) allows you to stop working in separate systems, and helps you build a more profitable business. No more duplicate data entries, inefficient employees, manual invoices, and the inability to accurately track client service issues. Get a behind the scenes look into the award-winning PSA that automates processes for each area of business: sales, help desk, support, finance, and HR.
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This program is developed for measurement of semi-automatic quantification of muscle and fat on the abdominal CT. If you draw the peritoneal line on the CT image, you can easily and fast obtain the abdominal circumference, the area of abdominal muscles, the area of subcutaneous fat and visceral fat. This program requires the installation of MATLAB compiler (MATLAB Complier (R2014a) Runtime 8.3) before running the program (BMI_CT_ver6.exe). You can download the complier program from...
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AnalyzeNNLS
MRI Multiple Echo T2 Analysis
Users load multiecho MRI data and draw ROIs. AnalyzeNNLS creates a T2 distribution from the averaged decay data. Regional fractions and geometric T2 times can be determined. Please reference: Bjarnason TA, Mitchell JR. JMR 206:200-4 (2010). Temporal Phase Correction included in version 2.5. If you use this functionality, please reference: Bjarnason TA, Laule C, Bluman J, Kozlowski P. JMR 232:22-31 (2013). -
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COOP for CRYSTAL
Calculate Crystal Orbital Overlap Population for the CRYSTAL program
... -r reserve temporary files A control file is needed to specify the input and output files, type of calculation, indices of basis functions or atoms, energy range, and the maximum number of neighboring cells to be taken into account. An example of the control file can be found in file "coop.con". References: [1] T. Hughbanks and R. Hoffmann, J. Am. Chem. Soc. 105, 3528 (1983). [2] A. Grechnev, R. Ahuja and O. Eriksson, J. Phys.: Condens. Matter 15, 7751 (2003). -
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Med Study Buddy
Physiology questions true-false, med-chem random cards to draw & Czech
Created to help students of medical school to study a large amount of questions. The functionality can be easily extended. -
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
... cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358. orbkit's documentation can be found at http://orbkit.github.io/ -
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MSL
http://dx.doi.org/10.1002/jcc.22968
... modeling or design). MSL is developed in the Senes Lab at the University of Wisconsin-Madison and by a team of developers/users from other research laboratories. Reference: Kulp DW, Subramaniam S, Donald JE, Hannigan BT, Mueller BK, Grigoryan G, Senes A. Structural informatics, modeling, and design with an open-source Molecular Software Library (MSL). J Comput Chem. 2012 vol. 33 pages 1645-61 Download article at http://dx.doi.org/10.1002/jcc.22968 -
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vtop
A graphical activity monitor for the command line
Vtop is a free and open-source activity monitor for the command line. It’s written in node.js and can be easily extended. It uses Unicode braille characters to draw CPU and Memory charts, helping you visualize spikes. We also group processes with the same name together. We calculate the CPU percentage as a total of your overall system power. 100% is all cores and HyperThreads maxed out. This is different to how Apple Activity monitor works. If your terminal supports mouse events (like iTerm... -
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piv_clustering
structural clustering of atomic trajectories based on PIV
... is general and the definition of PIV only requires to specify the range of interatomic distances that is relevant for the process under study. Alternatively, also the SPRINT topological coordinates can be employed, that are particularly suited for nanostructures. The output is a partitioning of the trajectory into a few structural clusters (i.e., sets of frames), allowing for simpler analysis and visualization. Please read and cite Gallet & Pietrucci, J. Chem. Phys. 139, 074101 (2013) -
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Comparison of Cartesian Treecodes
Fortran code to compare particle-cluster and cluster-particle treecode
... the targets into an octree and applies a near-field approximation. Particle-cluster is faster when N >> M, and cluster-particle is faster when M >> N. Reference: Boateng, H. A. and Krasny, R., J. Comput. Chem, 34(25), 2013, 2159–2167 This material is based upon work supported by the National Science Foundation under NSF Grants DMS-0854870 and DMS-0915057. Any opinions, findings, and conclusions or recommendations expressed in this material do not necessarily reflect the views of the NSF. -
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Algorithms that optimally & efficiently map atomic reactions. See 1) Atomic Reaction Mapping {Crabtree: amazon, b&n} 2) J. of Exp. Algorithmics, Vol 13 {Crabtree, Mehta} 3) J. Chem. Inf. Model., 2010, 50 (9), pp 1751–1756 {Crabtree, Mehta, Kouri}.
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An analytical generalized Born model to calculate electrostatic solvation energy that accurately reproduces the linearized Poisson-Boltzmann equation. More about this method is explained in J. Phys. Chem. B, 111, 3055-3061 (2007).
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J-Odyssey is a pseudo 1st person shooter game-demo, written in Java OpenGL bindings (JOGL). Parts of the code might be useful for learning to draw sprites and drawing a HUD overlay in JOGL, and adding windowing, controls and sound with Java.
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