Hi, all uses:
I want to simulate a random configuration of atoms to study the crystallization process. but how can I create such a initial configurations? thanks very much!
best wishes
Xuepeng liu
This question is too vague.
Random in what way?
Do you have molecules in your system, or just atoms?
Do you want to avoid atom-overlap?
Arguably, the goal of many simulations IS to generate atom coordinates
in a random way (...but consistent with some force-field, temperature,
pressure/chemical-potential, field, conditions, etc...).
Can you clarify what you mean?
Andrew
P.S.
I suppose you could generate a simple cubic lattice of atoms by
defining a lattice and using the create atoms command (or use a tool
like topotools or moltemplate). Then simulate them for a while using
fix langevin (NVT or NPT) with the attractive-forces between particles
turned off. Then save the coordinates using the "write_data" command
(or periodically in a dump file).
oops, you answered this right before I did
I think you are right.
"create_atoms" is probably what he wanted.
Hi, by the way!
Andrew