Talk:Mod:Hunt Research Group/VisualisingyourSimulation

basic visualisation of a trajectory

file formats

• you will need a trajectory file, the most common formats are xyz coordinates or a history file from dlpoly
• some information relating to other formats can be found below
• copy the file to your local computer

basic instructions

• start VMD
• to load a file

FILE:NEW MOLECULE

BROWSE and choose the HISTORY file

select DLPOLY V2 as the file format

LOAD

CPMD trajectory

• you will need to convert the CPMD trajectory file to a form readable by VMD

Modify traj2xyz.f90 (no. of atoms and loops) for the new system.

Use ./traj2xyz.x < TRAJECTORY > traj.xyz

Use VMD to load traj.xyz