Search Results for "claw-code"
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Showing 75 open source projects for "claw-code"
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Avogadro
An intuitive molecular editor and visualization tool
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture. -
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oxDNA
A code primarily aimed at DNA and RNA coarse-grained simulations
The oxDNA code has been moved to https://github.com/lorenzo-rovigatti/oxDNA, please go there for new releases. -
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KherveFitting
Fit X-ray Photoelectron Spectroscopy (XPS) and XAS data
KherveFitting is a full featured XPS, XAS and Raman fitting software for Windows & macOS that is simple and easy to use. KherveFitting can open Excel files (.xlsx) or import/convert .vms, .avg, .kal, .spe (Thermo, Kratos, Specs, Scienta, Omicron, Phi) files into Excel format. 5 background types available: Tougaard, Shirley, Smart, Adaptive Smart. Various peak fitting models: Product and Sum of Gaussian and Lorentzian (GL & SGL), Voigt, Asymmetric Lorentzian (LA), Doniac-Sunjic (G*DS) and... -
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MacPHREEQC
macOS version of the USGS geochemical modeling code PHREEQC
The macOS version of PHREEQC, a program developed by the U.S. Geological Survey for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations -
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ASALI
ASALI is an open-source code for chemical engineers
Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling chemical reactors has never been so easy. -
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SciEx
C++ code for object-oriented formulation of scientific experiments
Scientific experiments are formulated as objects in C++ code. The project provides header files and libraries. Particular emphasis is put on electrochemical experiments. -
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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
Note: This package has been superseded by a Python-only package. See https://github.com/ulflor/wavepacket for the follow-up project. WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations. Optionally accounting for the interaction with external electric fields within the semiclassical... -
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QTPN
Visualization, electronic structure and multicomponent calculations
C/C++ code with GUI, supported on QT library for handling of windows and OpenGL/GLU for display of graphics. It is capable of dealing with plotting, electronic structure calculation and multicomponent calculations. Current version reads XYZ and deMon output files. Displays image of geometry, atomic orbitals, molecular orbitals, density and Fukui functions in a few different formats. -
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Periodic Table Of Elements 4 Mathematica
generates nice period table from given data
PTE-1.5 is for Mathematica 11.1 (not mm14 - needs ver change fixing) PTE-1.4 and prev for Mathematica 4.0 linux PTE generates periodic tables from variable data (the data and layout can be changed for a particular subject). Includes Pauli Exclusion makers and some data. Charts can be browsed with an iPhone nicely (may need .jpg, .gif nicer). It's printable at a small size. Layout change un-restricted but is non-interactive. which is good and bad: it does the job. CreateModule... -
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Argo
ARGO is a program for analysis of electronic structure calculations
...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 be used, to be supplemented by others, and become an indispensable tool for optimum utilization of quantum chemical calculation results. -
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RINGS "Rigorous Investigation of Networks Generated using Simulations" is a scientific code developed in Fortran90/MPI to analyze the results of molecular dynamics simulations. Its main feature is the analysis of the connectivity using ring statistics.
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ChemicalA
A small tool for chemists and chemistry amateurs
...I am working on a Linux version. I have tested it with Kubuntu 18.04 and 20.10 and OpenSUSE Tumbleweed. It is 64 bit. I compiled with Qt Creator. Best of all, I provide the source code and ALSO THE EXECUTABLE FOR LINUX! -Tested with Kubuntu 18.04, 20.10, 22.04 -Tested with OpenSUSE Tumbleweed -Tested with Ubuntu 20.04, 22.04 -Tested with Linux Mint 20.1 (XFCE interface) -
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GenForm
Generation of molecular formulas by high-resolution MS and MS/MS data
...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 be downloaded here: https://sourceforge.net/p/genform/code/HEAD/tree/trunk/data/ A first program call could look like this: GenForm ms=SinapinicAcidMs.txt msms=SinapinicAcidMsMs.txt exist out -
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JDFTx
Joint Density Functional Theory
JDFTx is a plane-wave density functional theory code designed for electronic structure theory development. One prominent unique capability is the treatment of solvated electronic systems using joint density functional theory. Please see http://jdftx.org for download and compile instructions, tutorials, documentation and citation information. -
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TheoDORE
Theoretical Density, Orbital Relaxation and Exciton analysis
...TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for a wide range of excited state methods (MR-CI, ADC, CC, TDDFT). It is written in a modular fashion to allow for an easy extension of these capabilities. Code development moved to github: https://github.com/felixplasser/theodore-qc -
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...One of the main advantages here is that the user can use most of the functionalities that may have those external programs interfaced without the necessity to be reimplemented again on independent interfaces. In fact, this simulation interface concentrates all the common code involved in the coupling terms of the QM/MM approach.
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NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time excited-state TDDFT calculations. The code is written to take advantage of multilevel parallelisms of the FEAST eigenvalue solver to target systems containing many distributed-memory compute nodes. The real space mesh is generated using the software tetgen.
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HostDesigner
General purpose de novo molecular design software
...Download includes User's Manual, HostDesigner 4.3 source code (in Fortran), data files, example input, HDViewer executables for MacOS, Linux, and Windows, and mengine source code (in C). HostDesigner was developed and posted by author Dr. Benjamin P Hay -
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dualword-chem
chemical viewer
chemical viewer written in C++ (Qt, RDKit) Source code: http://github.com/dualword/dualword-chem -
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A library for reading Mass Spectometry files. Reuse mzXML converter code but compile with gcc and Qt instead of MSVC. Some features have been added, e.g. UV scan reading
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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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chethermo
Software for Introductory Chemical Engineering Thermodynamics
...If you are a 'user', then you want to download the archive from 'Download' icon or the 'Files' link. If you want the latest version of a particular file, then use the 'Code' link and look in the 'trunk' folder for the main development and 'branches' for any side projects. Please note that the 'Files' releases are periodic, and that the 'Code' files may contain development files or code that is different from the 'Files' content. -
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Fast and efficient 3D pharmacophore search developed by the Camacho Lab (http://smoothdock.ccbb.pitt.edu) at the University of Pittsburgh. Source code is available through the svn repository.
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Arduino Temperature Controller
Arduino Temperature Controller
This code allows an Arduino to work like a PID controller. It uses a MAX6675 with K type thermocouple to turn a heat source (hotplate), to maintain a constant temperature. This version uses a Adafruit SSD1306 OLED for visual output. 3 inputs are used, temp scale (C/F/K), target temperature up, and target temperature down. Those are simple momentary contact buttons to ground, on 3 analog pins. -
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qmol
A simple molecular weight calculator
...CH3(CH2)2OH) and get its molecular weight (60.0959 g/mol) and its elemental composition (C3H8O: C 59.96; H 13.42; O 26.62 %). See the features list below for more details or consult the wiki page: https://sourceforge.net/p/qmol/wiki/Home/. For Windows binary and source code see the files section: https://sourceforge.net/projects/qmol/files/ Binary packages (rpm/deb) for openSUSE Leap 15.2-42.2, xUbuntu 20.10-19.10, 17.04, Fedora 33, CentOS 8, Scientific Linux 7, and Debian 10.0-8.0 can be found at: http://download.opensuse.org/repositories/home:/lineinthesand/
