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Reinhard Maurer
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Music stands for Multipurpose Simulation Code. It is designed, from the ground up, as an object-oriented molecular simulations code.
ASE is a Python package providing an Atomic Simulation Environment in the python language. There are modules for: building atomic structures, molecular dynamics, structure optimization, analysis and more.
Biomolecular dynamics simulations of
proteins, DNA, ligands.
Las Palmeras Molecular Dynamics (LPMD) is a Molecular Dynamics (MD) code written from scratch in C++, as user-friendly, modular and multiplatform as possible.
Adun is a multipurpose, open source molecular simulation framework.
LAMMPS Molecular Dynamics Simulator
The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
DL_POLY is a general purpose serial and parallel molecular dynamics simulation package.
DACAPO is an ab initio molecular dynamics code, based on ultra-soft pseudopotentials.
Desmond is a software package developed at D. E. Shaw Research to perform high-speed molecular dynamics simulations of biological systems on conventional commodity clusters. The code uses novel parallel algorithms and numerical techniques to achieve high performance and accuracy on platforms containing a large number of processors, but may also be executed on a single computer.
AMMP is a modern full-featured molecular mechanics, dynamics and modeling program.
EGO: A Parallel Program for Molecular Dynamics Simulations of Biomolecules.
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.
MDGPU is a framework for Molecular Dynamics simulations with GPU support.
The MDTools suite is a collection of programs, scripts, and utilities to make various modeling and simulation tasks easier.
Mindy is a very simple, serial molecular dynamics program derived from NAMD source code.
Moldy is a general-purpose molecular dynamics simulation program. It is sufficiently flexible that it ought to be useful for a wide range of simulation calculations of atomic, ionic and molecular systems.
Moscito is designed for condensed phase and gas phase MD simulations of molecular aggregates.
NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
OpenMM is a library which provides tools for modern molecular modeling simulation. As a library it can be hooked into any code, allowing that code to do molecular modeling with minimal extra coding.
A Molecular Dynamics Program to Simulate Complex Molecular Systems at the atomistic level.
Packmol creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space.
PINY_MD(c) is capable of performing a wide variety of molecular dynamics, electronic structure, and geometry optimization calculations.
XMD is a computer program for performing molecular dynamics simulations. It is designed for the simulation of metals and ceramics.
Hippo is a software package for simulation and analysis of bio-molecules at an atomic level. It has been specifically developed for very efficient protein folding studies in aqueous and membrane environments.
Kalypso is a Windows-based molecular dynamics software package for simulation of atomic collisions in solid targets, and at surfaces.
This is a general purpose molecular dynamics code for simulations of mixtures of either rigid or flexible molecules, interacting by a force field consisting of Lennard-Jones, electrostatic, covalent bonds, angles and torsion angles potentials as well as of some optional terms, in a periodic rectangular, hexagonal or truncated octahedron cell.
A package for Newtonian dynamics close to the crossing seam
ProtoMol is an object-oriented, component based, framework for molecular dynamics (MD) simulations. The framework supports the CHARMM 19 and 28a2 force fields and is able to process PDB, PSF, XYZ and DCD trajectory files.
RedMD is a an open source software to perform molecular dynamics simulations for coarse-grained models of proteins, nucleic acids and their complexes.
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