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# OpenScience / Software / Chemistry / Theoretical and Computational

## Sorted by Rating

## OpenMD

OpenMD is an open source molecular dynamics engine which is capable of efficiently simulating liquids, proteins, nanoparticles, interfaces, and other complex systems using atom types with orientational degrees of freedom (e.g. sticky atoms, point dipoles, and coarse-grained assemblies). Proteins, zeolites, … Continue reading

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## GAMESS

The General Atomic and Molecular Electronic Structure System is a freely availible general ab initio quantum chemistry package. Free graphics programs are also availible for downloading. Find GAMESS at: http://www.msg.ameslab.gov/GAMESS/GAMESS.html

Posted in Ab Initio Quantum Chemistry
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## GROMACS

GROMACS is a very fast molecular dynamics code, which comes with lots of features like PME, a variety of cut-offs, non-equilibrium MD and more. The package includes also other algorithms like normal mode analysis and essential dynamics plus a wealth … Continue reading

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## MOSCITO

Moscito is designed for condensed phase and gas phase MD simulations of molecular aggregates. Standard molecular mechanics force-fields such as AMBER, OPLS, CHARMM and GROMOS can be employed. Simulations can be carried out in different ensembles such as NVE, NVT … Continue reading

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## ORAC

ORAC is a program for running classical simulations of biomolecules. Simulations can be carried out in the NVE, NPT, NHP, and NVT thermodynamic ensembles. Find ORAC at: http://www.chim.unifi.it/orac/

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## The Molecular Workbench Software

The Molecular Workbench is a set of tools that can be used to compute and visualize the motion of ensembles of atoms and molecules. The motion of each entity is estimated using classical dynamics and applicable forces, including van der … Continue reading

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## TINKER

The TINKER molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for polypeptides. Find TINKER at: http://dasher.wustl.edu/tinker/

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## Quantum-Espresso

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). Find Quantum-Espresso at: http://www.quantum-espresso.org

Posted in Ab Initio Quantum Chemistry
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## AMBER

AMBER is group of programs used for simulation of biomolecules. It is highly efficient parallel MD simulation program written in FORTRAN. Find AMBER at: http://ambermd.org/

Posted in Molecular Dynamics
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## OOPSE

OOPSE is a new molecular dynamics simulation program which is capable of efficiently integrating equations of motion for atom types with orientational degrees of freedom (e.g. "sticky" atoms and point dipoles). Transition metals can also be simulated using the embedded … Continue reading

Posted in Molecular Dynamics
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