[RMCProfile-users] How prepared rmc6f file Format from xyz

[giles.flowitt-hill at stfc.ac.uk]

Hi Abbas,

There currently isn't a single program to do what you want to do!

The problem is that xyz files describe atomic positions floating around in Cartesian space, which is nice and easy to visualise, but unfortunately, crystallographically irrelevant.

The first thing to do, is create a box that surrounds your molecules: ideally this will be a multiple of your original unit cell, and you will probably already know it.

The best thing to do is load your xyz file into Aten (can be downloaded from projectaten.net) and then use that program to enclose your atoms in the box that you have just made.

>From there Aten can save into various file formats, one of which is a DL_POLY style CONFIG file. This file will contain the cell information as well as the atomic positions.

Now you have your CONFIG file, you can use Data2Config (provided as part of the RMCProfile package) to create your .rmc6f file.

N.B. If you do not have a unit cell (i.e. you are modelling a liquid), you need to be very careful how you build your box, and you must remember that RMCProfile and hence the .rmc6f file format implies periodic boundary conditions, so if you are modelling something that is aperiodic, you may want to consider using a different program such as EPSR.

All the best,
Giles
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