1. DL_POLY Miguel A. Gonzalez Institut Laue-Langevin
(Based on

2. The DL_POLY Molecular Simulation Package
General purpose classical MD
From Daresbury Lab., started in 1994 (Smith, Forester and Todorov)
Fortran 90 code to compile (no executables distributed)
Former version  DL_POLY_CLASSIC (CCPForge under BSD license)
Supported version  DL_POLY_4 (STFC licence, free to academic)
Designed for UNIX/Linux (but can run on a Windows PC with CygWin)
Choice between DL_POLY_CLASSIC and DL_POLY_4:
DL_POLY_CLASSIC if <30,000 atoms, <100 procs
DL_POLY_CLASSIC if metadynamics, hyperdynamics needed
DL_POLY_4 if >105 atoms, ~103 procs
Limited GUI and user utilities, but:
Java GUI
DL_POLY_FIELD
Fortran analysis utilities

3. 3
DL_POLY force field

4. DL_POLY force field: Bond potentials4
DL_POLY force field: Bond potentials

5. DL_POLY force field: Van der Waals potentials5
DL_POLY force field: Van der Waals potentials

6. DL_POLY force field Intramolecular forces:6
DL_POLY force field
Intramolecular forces:
Bonds, angle, dihedrals, inversions
Intermolecular forces:
All common van der Waals potentials
Sutton Chen approximate many-body potential (for metals)
3-body angle forces (e.g. silicates)
4-body inversion forces (e.g. borates)
Tabulated potential
Coulombic:
- Reaction field, Ewald, SPME, HKE (for 2D systems), dynamical and relaxed shell models (for polarizable systems)

7. DL_POLY algorithms and ensembles
Verlet (leapfrog and velocity)
SHAKE and RATTLE (for bond constraints)
Quaternions (for rigid units)
NVE
NVT (Nose-Hoover, Berendsen and Gaussian constraints)
NPT (Hoover and Berendsen) with cell size variation only or size+shape
Multiple timestep
Different boundary conditions available: None, orthorhombic, parallelepiped, truncated octahedral, rhombic dodecahedral, slabs.

8. DL_POLY structure Makefiles build source Source code execute
java
utility
data
Makefiles
Source code
Executable & working directory
Java GUI source code
Utility codes
Test data

9. DL_POLY input/output files

10. DL_POLY input: CONFIG
Give size of simulation box, key for PBC and list of atoms and coordinates
(possible to include also velocities and forces):

11. DL_POLY input: FIELD
Full description of force field (including all possible intramolecular interactions):

12. DL_POLY input: CONTROL
Commands to run the simulation: Temperature, pressure, ensemble, integrator, cutoffs, number of steps, etc.

13. DL_POLY output: OUTPUT
ASCII file containing a summary of the simulation:

14. DL_POLY output: OUTPUT
ASCII file containing a summary of the simulation:

15. DL_POLY output: STATIS
ASCII file containing system properties (T, P, energies, etc.) at selected intervals.
Intended for statistical analysis and plotting (e.g. using Java GUI)

16. DL_POLY output: REVCON
Similar to CONFIG, contains the final configuration of the simulation run

17. DL_POLY output: RDFDAT
Optional ASCII file containing partial RDFs

18. DL_POLY output: HISTORY
ASCII file containing the trajectory at selected intervals.
For each configuration contains:
Time step and data keys
Cell matrix
Atom name, index, mass and charge
Positions
Velocities and forces (optional)

19. DL_POLY output: REVIVE
Binary file containing all the necessary information to continue or restart a simulation:
- Copy/Move REVIVE to REVOLD
- Copy/Move REVCON to CONFIG
- Use restart keyword in CONTROL

20. The DL_POLY Java GUI
java – jar ../java/GUI.jar

21. The DL_POLY Java GUI
FileMaker

22. The DL_POLY Java GUI
FileMaker

23. The DL_POLY Java GUI FileMaker OK if a single type of molecule
Dreiding/OPLS included (?)

24. The DL_POLY Java GUI
Analysis

25. DL_POLY input builder: DL_FIELD
Support utility to create the input files needed for DL_POLY
Created by C. W. Yong (STFC Daresbury Lab.) on 2010
C code to compile
Aim: Atomic configuration  CONFIG + FIELD + CONTROL
CHARMM
Several water models
AMBER
OPLS-AA

26. DL_POLY visualization
Some programs allow loading directly the HISTORY file in order to make a movie of the trajectory or apply some analysis:
nMoldyn
VMD
gOpenMol

27. DL_POLY examples of use
W. Smith et al., Mol. Simul. 28, (2002)
W. Smith (Guest Editor), Mol. Simul. 32, (2006)
Liquids and solutions
Ionic solids
Molecular crystals
Liquid crystals
Polymers
Membranes …

28. DL_POLY exercises
Phase transition in KCl using anisotropic constant pressure MD
Fast ion conduction in AgI
K+ capture by valinomycin in vacuo
Water using different algorithms
Potential of Mean Force for H2O-K+
Diffusion of benzene in a zeolite
Structure and dynamics of liquid Ar
A carbon nanoswitch
Absorption of formic acid onto a calcite surface
Or try other test data included in the distribution
Or try your own system (e.g. using a PDB configuration file + DL_FIELD)