I want to give the system some kinetic energy at the beginning of the simulation and then run a NVE to investigate the evolution of the temperature. Which command can do this?
Lisa
I want to give the system some kinetic energy at the beginning of the
simulation and then run a NVE to investigate the evolution of the
temperature. Which command can do this?
the velocity command has many options, i am certain one
of them does what you need and for the second part, you
just need to look at the velocity of the individual atoms.
really straightforward, for as long as you can stay
clear of the flying icecube syndrom.
cheers,
axel.
Sorry, I didn’t make myself clear. I want to simulate the melting process with Z-method and the system start to melt. I want to keep heating the system without interrupt the evolution process during its melting process and see the final temperature of the system. I have searched the velocity and fix heat command. For the velocity command, the only option I can use is the velocity set … sum yes. But in this case the choice of the velocity values in three directions may interrupt the physics of the system. Is there better choice for this?
Lisa
2011/9/15 Axel Kohlmeyer <[email protected]>