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GROMACS
Analyzed 1 day 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
LAMMPS
L
Analyzed 4 months 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
Licenses:
No declared licenses
ESPResSo++
Claimed by Max Planck Institute for Po... Analyzed about 18 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 about 13 hours 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 4 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.
Licenses:
gpl3_or_l...
openmm
O
Analyzed about 18 hours ago
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Licenses:
No declared licenses
alchemlyb
A
Analyzed about 2 hours ago
alchemlyb is makes alchemical free energy calculations easier to do by leveraging the full power and flexibility of the PyData stack. It includes:
- Parsers for extracting raw data from output files of common molecular dynamics engines such as GROMACS, AMBER, or NAMD.
- Subsamplers for obtaining
Licenses:
No declared licenses
simpatico
S
Analyzed about 12 hours 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