Dear all,
I am a newbie to lammps and i have two major challenges.
1. I need to know how to create atoms at a given timestep (say 0.5 ps). Actually my work involves creating about 100 atoms but not at once. it should be one by one at a regular time interval.
2.In another case, I am interested in passivating half of the atoms i have created with hydrogen but cannot simply figure out how to do it.
please your advice and help will be much appreciated.
Thanks.
Ogunbunmi Michael
Msc Theoretical Physics
AUST Abuja
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Comments below.
Steve
Dear all,
I am a newbie to lammps and i have two major challenges.
1. I need to know how to create atoms at a given timestep (say 0.5 ps). Actually my work involves creating about 100 atoms but not at once. it should be one by one at a regular time interval
The question is where you want to add them, particularly so
they don’t overlap other atoms.
You can look at the fix deposit command which adds atoms in
a specific way. You can also do a loop and use a create_atoms single
command, to add atoms periodically.
2.In another case, I am interested in passivating half of the atoms i have created with hydrogen but cannot simply figure out how to do it
If by passivated, you mean add bonds between atoms, then
you need to create a data file that lists the bond topology.
Several of the example scripts use data files with bonds.
There is no automagic way to create bond topologies in LAMMPS,
that’s a pre-processing step.
Dear all,
I am a newbie to lammps and i have two major challenges.
1. I need to know how to create atoms at a given timestep (say 0.5 ps).
Actually my work involves creating about 100 atoms but not at once. it
should be one by one at a regular time interval.2.In another case, I am interested in passivating half of the atoms i
have created with hydrogen but cannot simply figure out how to do it.
passivate what from what? and for what model?
axel.