Search Results for "c source code"
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Showing 12 open source projects for "c source code"
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GROMACS
Public/backup repository of the GROMACS molecular simulation toolkit
GROMACS is a molecular simulation toolkit focused on high-performance molecular dynamics. It is widely used for biomolecular systems such as proteins, lipids, nucleic acids, solvents, and ligand interactions. The software is optimized for speed and supports modern CPU and GPU acceleration for large and demanding simulations. It includes tools for system preparation, running simulations, trajectory processing, analysis, and workflow automation. GROMACS is especially strong in computational... -
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LAMMPS
Public development project of the LAMMPS MD software package
LAMMPS is a large-scale classical molecular dynamics simulator for modeling atoms, molecules, coarse-grained particles, and other particle-based systems. It is designed for high-performance computing and can run efficiently on desktops, clusters, and supercomputers. The software is widely used in materials science, chemistry, physics, nanotechnology, soft matter, and computational engineering. It supports many interaction models, including pair potentials, many-body potentials, reactive... -
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DL_POLY
General purpose classical molecular dynamics (MD) simulation software
DL_POLY is a general-purpose classical molecular dynamics simulation package developed at Daresbury Laboratory. It has evolved from older replicated-memory designs into a distributed-memory code suitable for modern parallel computing. The software can be built in serial form or with MPI for larger simulations. It is used for molecular modeling in chemistry, physics, materials science, and condensed-matter research. DL_POLY provides a mature simulation environment for studying atomic and... -
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QMCF2
Quantum Mechanical Charge Field - Molecular Dynamics
QMCF2 is a molecular-simulation package for molecular dynamics, Monte Carlo, geometry optimization, molecular mechanics, and combined quantum-mechanical/molecular-mechanical calculations. The source includes force-field, electrostatics, constraints, thermostats, pressure control, water models, QMCF/QM-MM, external-QM interfaces, conversion tools, and analysis utilities. Interfaces are available for xTB, DFTB+, Gaussian, Turbomole, CRYSTAL, and ASE-based workflows. External programs must be installed separately. Installation: open the Code tab and download or clone the complete repository. ... -
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CAMPARI
Software for molecular simulations and trajectory analysis
We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and... -
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Ascalaph Designer
Graphic molecular dynamic package.
Molecular Graphics, Molecular Dynamics, Optimization, Quantum chemistry. Molecular model building. Explicit and implicit water models. http://www.biomolecular-modeling.com/Products.html -
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An open-source software to convert SDF files into TINKER XYZ files (and viceversa) with automatic assignment of MMFF94 atom types, bond types and charges
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particlevis
A particle simulation visualization program
ParticleVis is a visualization tool specialized for loading and exploring particulate simulation data. It contains a set of features that enables powerful and useful visualizations of particle simulations to be quickly generated. Support is provided for visualization of hundreds of thousands of particles on commodity workstations, using OpenGL. Functionality includes data exploration, debugging of simulation output, and generation of presentation-quality imagery. The ability to visualize... -
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chemkit is an open source software library for chemistry applications, particularly in the areas of cheminformatics, molecular visualization and molecular modeling.
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QDC (quick direct-method controlled) is an optimized exact implementation of the Gillespie's direct-method. It is designed for biochemical simulations when there is the need of dynamic parameters whose values can change during the simulation.
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OpenCDSurf
Compute CD cavity accessibility
An open-source software aimed at computing cavity accessibility in cyclodextrin derivatives -
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