Nice and Tidy: /* References */ Added a reference.

2009-01-23T15:43:21Z

References: Added a reference.

← Older revision		Revision as of 17:43, 23 January 2009
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	Simulations can be performed in a number of statistical ensembles, including the [[Microcanonical ensemble \| microcanonical (NVE)]], [[Canonical ensemble \|canonical (NVT)]] and [[Isothermal-isobaric ensemble \|isothermal-isobaric (NPT)]] with isotropic or fully flexible cell variations. Ensembles are generated using well established methodology developed by the principle authors. All molecular dynamics simulation types can be performed using multiple time scale integration techniques also developed by the principle authors. Nuclear quantum effects can be studied as well using the principle authors' [[Path integral formulation \|path integral]] molecular dynamics methodology. Path integrals can be performed for both force-field based and ab initio calculations. Geometries such as surfaces, clusters and wires can also be studied.		Simulations can be performed in a number of statistical ensembles, including the [[Microcanonical ensemble \| microcanonical (NVE)]], [[Canonical ensemble \|canonical (NVT)]] and [[Isothermal-isobaric ensemble \|isothermal-isobaric (NPT)]] with isotropic or fully flexible cell variations. Ensembles are generated using well established methodology developed by the principle authors. All molecular dynamics simulation types can be performed using multiple time scale integration techniques also developed by the principle authors. Nuclear quantum effects can be studied as well using the principle authors' [[Path integral formulation \|path integral]] molecular dynamics methodology. Path integrals can be performed for both force-field based and ab initio calculations. Geometries such as surfaces, clusters and wires can also be studied.
	==References==		==References==
			#[http://dx.doi.org/10.1016/S0010-4655(00)00077-1 Mark E. Tuckerman, D. A. Yarne, Shane O. Samuelson, Adam L. Hughes, and Glenn J. Martyna "Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers", Computer Physics Communications '''128''' pp. 333-376 (2000)]
	[[Category: Materials modelling and computer simulation codes]]		[[Category: Materials modelling and computer simulation codes]]

Nice and Tidy: New page: [http://homepages.nyu.edu/~mt33/PINY_MD/PINY.html PINY_MD] is a multipurpose, object-oriented molecular simulation package. PINY_MD ...

2009-01-23T15:38:49Z

New page: [http://homepages.nyu.edu/~mt33/PINY_MD/PINY.html PINY_MD] is a multipurpose, object-oriented molecular simulation package. PINY_MD ...

New page

[http://homepages.nyu.edu/~mt33/PINY_MD/PINY.html PINY_MD] is a multipurpose, object-oriented [[Materials modelling and computer simulation codes |molecular simulation package]]. PINY_MD is capable of performing a wide variety of [[molecular dynamics]], electronic structure, and geometry optimization calculations. Such capabilities include [[Force fields |force-field]] based (''classical'') simulations on system ranging in complexity from simple molecular liquids (.e.g, [[water]], [[ammonia]], liquid [[Realistic models#Alkanes |alkanes]]) and crystals (e.g., ice) to large
[[Biological systems |biomolecular systems]] such as the HIV-1 protease in solution. Long range electrostatic forces are treated using [[Ewald sum#Smooth particle mesh | smooth particle-mesh Ewald summation techniques]]. Biomolecular systems can be constructed using the code's built-in molecular building tools. In addition, PINY_MD can perform [[ab initio molecular dynamics]] and geometry optimization using plane-wave based generalized gradient (GGA) density functional based representations of the electronic structure combined with the Car-Parrinello propagation scheme.

Simulations can be performed in a number of statistical ensembles, including the [[Microcanonical ensemble | microcanonical (NVE)]], [[Canonical ensemble |canonical (NVT)]] and [[Isothermal-isobaric ensemble |isothermal-isobaric (NPT)]] with isotropic or fully flexible cell variations. Ensembles are generated using well established methodology developed by the principle authors. All molecular dynamics simulation types can be performed using multiple time scale integration techniques also developed by the principle authors. Nuclear quantum effects can be studied as well using the principle authors' [[Path integral formulation |path integral]] molecular dynamics methodology. Path integrals can be performed for both force-field based and ab initio calculations. Geometries such as surfaces, clusters and wires can also be studied.
==References==
[[Category: Materials modelling and computer simulation codes]]

PINY MD - Revision history

Nice and Tidy: /* References */ Added a reference.

Nice and Tidy: New page: [http://homepages.nyu.edu/~mt33/PINY_MD/PINY.html PINY_MD] is a multipurpose, object-oriented molecular simulation package. PINY_MD ...