Select a tag to browse associated projects and drill deeper into the tag cloud.
GROMACS
Analyzed about 17 hours 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
Licenses:
lgpl21
NWChem
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.
Mostly written in language not available
Licenses:
ecl2
mdanalysis
Analyzed about 1 hour 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
ESPResSo++
Claimed by Max Planck Institute for Po... Analyzed about 19 hours 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.
CP2K
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
ESPResSo Soft Matter Simulation Software
Analyzed over 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.
Licenses:
gpl3_or_l...
GromacsWrapper
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
Mostly written in language not available
Licenses:
gpl3_or_l...
FreeON
Claimed by Los Alamos National Lab Analyzed 1 day 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
Licenses:
gpl3_or_l...
nMoldyn
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.
Mostly written in language not available
Licenses:
No declared licenses
