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GROMACS

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  Analyzed 4 months ago

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded ... [More] interactions, but but thanks to its speed, many groups also use it for research on non-biological systems, e.g. polymers. Speed is one of the key features that makes GROMACS particularly attractive. Thanks to the strong emphasis on bottom-up performance tuning: hand-tuned CPU SIMD kernels are available for most CPU architectures, CUDA-and OpenCL-based GPU acceleration together with efficient multi-threading and neutral-territory domain-decomposition with MPI SPMD parallelization is supported. [Less]

4.53M lines of code

30 current contributors

5 months since last commit

20 users on Open Hub

Activity Not Available
5.0
 
0 Reviews
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Mostly written in C++
Licenses: lgpl21
Tags avx avx2 bgq C++11 cuda gpu gromacs high_performance_computing hpc molecular_dynamics moleculardynamics molecular_simulation 8 more...

LAMMPS

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  Analyzed over 1 year ago

LAMMPS is a classical molecular dynamics simulator designed for parallel machines. It can model atomic, polymeric, biological, metallic, or granular systems using a variety of force fields and boundary conditions and can be easily modified and extend

2.38M lines of code

62 current contributors

over 1 year since last commit

6 users on Open Hub

Activity Not Available
0.0
 
0 Reviews
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Mostly written in C++
Licenses: No declared licenses
Tags c++ molecular_dynamics molecularsimulation mpi parallelcomputing scientific_computing

ESPResSo++

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Claimed by Max Planck Institute for Po... Analyzed 4 months ago

ESPResSo++ is a highy versatile, parallelized, scientific simulation software for coarse-grained simulations of atomic and molecular systems. ESPResSo++ is the descendant of the ESPResSo simulation software. It is implemented in C++ and controlled via Python.

97.5K lines of code

9 current contributors

11 months since last commit

4 users on Open Hub

Activity Not Available
0.0
 
0 Reviews
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Mostly written in C++
Licenses: gpl
Tags c++ molecular_dynamics moleculardynamics molecularsimulation mpi parallelcomputing python science scientific_computing scientificcomputing scientificsoftware

ESPResSo Soft Matter Simulation Software

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  Analyzed about 1 year ago

ESPResSo is a highly versatile software package for scientific simulations and analysis of coarse-grained atomistic or bead-spring models as they are used in soft matter research, with emphasis on charged systems.

523K lines of code

0 current contributors

about 1 year since last commit

3 users on Open Hub

Activity Not Available
0.0
 
0 Reviews
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Mostly written in C++
Licenses: gpl3_or_l...
Tags c cuda gpu molecular_dynamics moleculardynamics molecularsimulation mpi parallelcomputing science scientific_computing scientificcomputing scientificsoftware 1 more...

openpathsampling

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  Analyzed 4 months ago

An open source Python framework for transition interface and path sampling calculations.

59.3K lines of code

0 current contributors

6 months since last commit

1 users on Open Hub

Activity Not Available
0.0
 
0 Reviews
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Mostly written in Python
Licenses: No declared licenses
Tags molecular_dynamics moleculardynamics pathsampling simulation transitionpathsampling

Python Macromolecular Library (mmLib)

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  Analyzed 4 months ago

The Python Macromolecular Library (mmLib) is a software toolkit and library of routines for the analysis and manipulation of macromolecular structural models, implemented in the Python programming language. It is accessed via a layered, object-oriented application programming interface, and provides ... [More] a range of useful software components for parsing mmCIF, and PDB files, a library of atomic elements and monomers, an object-oriented data structure describing biological macromolecules, and an OpenGL molecular viewer. The mmLib data model is designed to provide easy access to the various levels of detail needed to implement high-level application programs for macromolecular crystallography, NMR, modeling, and visualization. [Less]

53.4K lines of code

0 current contributors

about 13 years since last commit

1 users on Open Hub

Activity Not Available
4.0
   
0 Reviews
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Mostly written in Python
Licenses: Artistic_...
Tags molecular_dynamics protein python

PyMOL Molecular Graphics System

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  Analyzed 4 months ago

PyMOL is a Python-enhanced molecular graphics program. It excels at 3D visualization of proteins, small molecules, density, surfaces, and trajectories. It also includes molecular editing, ray tracing, and movies. Open Source PyMOL is free to everyone

1.23M lines of code

9 current contributors

5 months since last commit

1 users on Open Hub

Activity Not Available
5.0
 
0 Reviews
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Mostly written in C
Licenses: No declared licenses
Tags 3d_modeling 3d_rendering c++ molecular_dynamics python qt visualization

simpatico

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  Analyzed 4 months ago

Simpatico is a very flexible package for Monte Carlo (MC), molecular dynamics (MD) and hybrid MD/MC simulations of classical mechanical models of polymeric and molecular liquids. It has thus far been used for simulating coarse-grained bead-spring models of polymer liquids. It provides ... [More] single-processor programs for MC and MD simulations and a program for parallel (spatial decomposition) MD simulations. [Less]

105K lines of code

1 current contributors

about 5 years since last commit

0 users on Open Hub

Activity Not Available
0.0
 
0 Reviews
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Mostly written in C++
Licenses: gpl3
Tags c++ molecular-dynamics molecular_dynamics molecularsimulation montecarlosimulation mpi parallelcomputing science scientific_computing