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GROMACS

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  Analyzed 2 days 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]

2.04M lines of code

30 current contributors

17 days since last commit

20 users on Open Hub

High Activity
5.0
 
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NWChem

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  No analysis available

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

0 lines of code

19 current contributors

0 since last commit

6 users on Open Hub

Activity Not Available
0.0
 
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Mostly written in language not available
Licenses: ecl2

mdanalysis

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  Analyzed about 21 hours ago

MDAnalysis is an object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, NAMD, LAMMPS, or Gromacs. It allows one to read molecular dynamics trajectories and access the atomic coordinates through numpy arrays. This provides a flexible and relatively fast ... [More] framework for complex analysis tasks. In addition, CHARMM-style atom selection commands are implemented. Trajectories can also be manipulated (for instance, fit to a reference structure) and written out. Some time-critical routines are written in C or Cython and require a working C compiler. MDAnalysis comes with an expanding library of analysis functions such as RMSD-fitting or analysis of lipid membrane bilayers. [Less]

78.3K lines of code

37 current contributors

4 days since last commit

6 users on Open Hub

Moderate Activity
5.0
 
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ESPResSo++

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Claimed by Max Planck Institute for Po... Analyzed 1 day 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.

99.2K lines of code

9 current contributors

about 1 month since last commit

4 users on Open Hub

Low Activity
0.0
 
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CP2K

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  Analyzed 1 day ago

CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) and classical pair and ... [More] many-body potentials. CP2K is freely available under the GPL license. It is written in Fortran 95 and can be run efficiently in parallel. [Less]

1M lines of code

30 current contributors

2 days since last commit

3 users on Open Hub

High Activity
5.0
 
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ESPResSo Soft Matter Simulation Software

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  Analyzed 3 months 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.

519K lines of code

0 current contributors

3 months since last commit

3 users on Open Hub

Activity Not Available
0.0
 
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GromacsWrapper

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  No analysis available

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools into python scripts. This is generally superior to shell scripts because of python’s better error handling and superior data structures. It ... [More] also allows for modularization and code re-use. In addition, commands, warnings and errors are logged to a file so that there exists a complete history of what has been done. [Less]

0 lines of code

4 current contributors

0 since last commit

2 users on Open Hub

Activity Not Available
4.5
   
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Mostly written in language not available
Licenses: gpl3_or_l...

FreeON

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Claimed by Los Alamos National Lab Analyzed about 2 hours ago

FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with HDF5. FreeON should compile with most modern Linux ... [More] distributions and OS X. FreeON performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (Γ-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been [Less]

992K lines of code

0 current contributors

about 7 years since last commit

2 users on Open Hub

Inactive
0.0
 
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nMoldyn

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  No analysis available

nMOLDYN is an interactive analysis program for Molecular Dynamics simulations. It is especially designed for the computation and analysis of neutron scattering spectra, but also computes other quantities.

0 lines of code

0 current contributors

0 since last commit

2 users on Open Hub

Activity Not Available
0.0
 
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Mostly written in language not available
Licenses: No declared licenses

MDANSE

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  Analyzed about 10 hours ago

MDANSE (Molecular Dynamics Analysis for Neutron Scattering Experiments) is a python library/application for analysis molecular dynamics simulation data

129K lines of code

4 current contributors

almost 4 years since last commit

2 users on Open Hub

Inactive
5.0
 
I Use This
Licenses: No declared licenses