displace atoms for every timestep

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1

Hello all,

I want to displace certain number of atoms for every timestep. Is using ‘every’ keyword in run the only way or is there
some other way?

And is it possible to extract LJ energy of atoms while using a hybrid potential containing LJ and another potential?

Thanks,
Rohit.

2

Hello all,

I want to displace certain number of atoms for every timestep. Is using
'every' keyword in run the only way or is there
some other way?

use fix move ?

And is it possible to extract LJ energy of atoms while using a hybrid
potential containing LJ and another potential?

depends. what are the potentials and are you
using hybrid or hybrid overlay?

axel.

3

Hello Axel,

I think Fix_move should do the trick. I really should go through the documentation again :slight_smile:

I am actually using LJ/CUT and AIREBO potentials through HYBRID.
Is it possible to extract the LJ energy alone?

Thanks,
Rohit.

4

Hello Axel,

I think Fix_move should do the trick. I really should go through the
documentation again :slight_smile:

yes!

I am actually using LJ/CUT and AIREBO potentials through HYBRID.
Is it possible to extract the LJ energy alone?

you can use compute group/group between the groups that
are connected through lj/cut.

see above about the documentation.

axel.

5

Thanks Axel.

6

See the compute pair command which allows you to
extract energies from pair styles, including sub-styles
of pair_style hybrid.

Steve