DL POLY: Difference between revisions

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m (Added a note on the Constraint algorithms)
m (→‎Versions of DL_POLY: The current version is 4)
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DL POLY can use either the [[SHAKE]] or the [[RATTLE]] algorithms as well as [[Q-SHAKE]] <ref> source: DL_POLY User Manual (v. 2.20) &sect; 2.5.2</ref>.
DL POLY can use either the [[SHAKE]] or the [[RATTLE]] algorithms as well as [[Q-SHAKE]] <ref> source: DL_POLY User Manual (v. 2.20) &sect; 2.5.2</ref>.
==Versions of DL_POLY==
==Versions of DL_POLY==
====DL_POLY_2====
The current version of DL_POLY is DL_POLY_4
====Previos versions====
;DL_POLY_2
DL_POLY_2 was designed for simulations of up to 30,000 atoms and on parallel computers using up to 100 processors.
DL_POLY_2 was designed for simulations of up to 30,000 atoms and on parallel computers using up to 100 processors.
====DL_POLY_3====
;DL_POLY_3
DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.  
DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.  
*DL_POLY_3 does not handle rigid body molecules.
*DL_POLY_3 does not handle rigid body molecules.
====DL_POLY_4====
====Other versions====
The first DL_POLY_4 release is expected early in 2010.
;DL_MULTI
====DL_MULTI====
A DL_POLY package to simulate rigid molecules with multipoles.
A DL_POLY package to simulate rigid molecules with multipoles.
*[http://dx.doi.org/10.1080/00268970802175308 M. Leslie "DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals", Molecular Physics '''106''' pp. 1567-1578 (2008)]  
*[http://dx.doi.org/10.1080/00268970802175308 M. Leslie "DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals", Molecular Physics '''106''' pp. 1567-1578 (2008)]
 
==Visualising DL_POLY output==
==Visualising DL_POLY output==
The visualisation program [[VMD]] is capable of displaying the HISTORY trajectory file.  
The visualisation program [[VMD]] is capable of displaying the HISTORY trajectory file.  

Revision as of 16:46, 21 January 2011

DL_POLY is a general purpose serial and parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov [1] [2]

Units

DL_POLY employs an interesting set of units which have molecular relevance [3].:

physical quantity symbol unit value
time seconds (picoseconds)
length metres (Angstroms)
mass kilograms (amu)
charge Coulombs (electron charge)
energy Joules = 10 J mol
pressure Pascal = 166.054 bar
Planck constant
Boltzmann constant

Force field

The force field used in DL_POLY consists (or can consist) of the following components [4]:

Constraint algorithms

DL POLY can use either the SHAKE or the RATTLE algorithms as well as Q-SHAKE [5].

Versions of DL_POLY

The current version of DL_POLY is DL_POLY_4

Previos versions

DL_POLY_2

DL_POLY_2 was designed for simulations of up to 30,000 atoms and on parallel computers using up to 100 processors.

DL_POLY_3

DL_POLY_3 was designed for simulations of order 100,000 to 1,000,000 atoms running on up to 1000 processors.

  • DL_POLY_3 does not handle rigid body molecules.

Other versions

DL_MULTI

A DL_POLY package to simulate rigid molecules with multipoles.

Visualising DL_POLY output

The visualisation program VMD is capable of displaying the HISTORY trajectory file.

References

External links