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Showing 14 open source projects for "mining software linux"
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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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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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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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HOOMD-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs
HOOMD-blue is a Python-driven particle simulation engine for molecular dynamics and hard-particle Monte Carlo simulations. It was designed from the ground up for GPU acceleration, with a high-performance C++ and CUDA backend. The software is especially useful for nano-scale, colloidal, polymer, soft matter, and materials simulations. Its Python interface lets users build simulation and analysis workflows using familiar scientific Python tools. HOOMD-blue supports efficient parallel execution... -
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ESPResSo
The ESPResSo package
ESPResSo is a simulation package for molecular dynamics and Monte Carlo simulations of soft matter systems. It is designed for coarse-grained and bead-spring models used in physics, chemistry, and molecular biology. The software can model systems such as polymers, colloids, liquid crystals, ferrofluids, DNA, lipid membranes, and other complex fluids. It includes a broad range of interaction potentials and algorithms for electrostatics, hydrodynamics, and coupled particle-field behavior.... -
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
ChemTraYzer creates reaction models from molecular dynamics simulations. It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1 M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics... -
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QMCF2
Quantum Mechanical Charge Field - Molecular Dynamics
...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. On Linux, open a terminal in `qmcf2_installer` and run: `python3 qmcf2_installer.py3` Review the detected compilers, libraries, paths, and warnings, then start the build. The manual is located at `qmcf2_html/qmcf2_doc/manual/qmcf2_manual.pdf`. QMCF2 is research software under active development. Validate calculations on small reference systems before production use. ... -
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LIGGGHTS
This is an academic adaptation of the LIGGGHTS software package
LIGGGHTS-PFM is a Discrete Element Method simulation package maintained for particulate flow modeling. It is based on the LIGGGHTS family and is intended for simulating granular materials, particles, powders, and bulk solids. The project supports Linux installation workflows and is often used alongside CFDEM-style coupling setups. It is useful for researchers and engineers studying particle mechanics, contact behavior, flow through equipment, and industrial bulk handling. The software focuses on particle-level simulation rather than continuum-only descriptions, making it suitable when individual particle contacts and collisions matter. ... -
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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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LIGGGHTS-PUBLIC
Official release of the LIGGGHTS DEM software by DCS Computing
LIGGGHTS-PUBLIC is an open-source Discrete Element Method particle simulation software package. It is used to model granular materials, powders, bulk solids, and industrial particle-flow systems. The project originated from the LIGGGHTS ecosystem and has been used in combination with CFDEM coupling workflows for particle-fluid simulations. It helps users study mechanical contact, particle motion, collision behavior, packing, flow, and equipment-scale granular processes. The software is... -
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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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MolTPC
MolTPC provides a solution for fully automatic tautomer enumeration.
Besides all their conformational degrees of freedom, drug-like molecules and natural products often also undergo tautomeric interconversions. Compared to the huge efforts made in experimental investigation of tautomerism, open and free algorithmic solutions for prototropic tautomer generation are surprisingly rare. The few freely available software packages limit their output to a subset of the possible configurational space by sometimes unwanted prior assumptions and complete neglection of... -
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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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OpenCDSurf
Compute CD cavity accessibility
An open-source software aimed at computing cavity accessibility in cyclodextrin derivatives
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