quench the system

Hi All,

I use the following command to reduce the temperature of system from T=2000 to T=300 K.

fix 1 all nvt temp 2000.0 300.0 100.0

I use velocity command to determine the velocity of one specific type of ions. The velocity command need a temprature. What should i put for the temprature as it is changing over time?

I appreciate your help.


This is not how the velocity command works. Read the docs again and see.


The velocity command “sets” the velocities of atoms according to the prescribed temperature, and is not what you are trying to do. If you want to calculate the atom velocities while thermostating your system, you can use the command like fix ave/atom and dump the velocity through dump custom command.