Charge change while in simulation

Hi,

Is there a way to change the charge on the atom as it moves from one region to another in the simulation?

Thanks

boddapar

Hi,

Is there a way to change the charge on the atom as it moves from one region
to another in the simulation?

lots of them. the most straightforward would be to program a custom fix style.

axel.

Hi,

take a look at these two:
http://lammps.sandia.gov/doc/if.html
http://lammps.sandia.gov/doc/set.html

Oleg

“Boddapati, Anudeep (boddapar)” <[email protected]…2021…> 14 ноября 2014 г. 23:52:09 написал: