MD of argon at 95K¶

The following simulations serve to illustrate the limits of machine learned potentials. We will compare two simulations:

MD with GAP trained at 85K (gap/liquid_argon_85K/cut_off_6A), at a temperature of 95K.
MD with GAP trained at 95K (files provided in the following), at a temperature of 95K.

Setting up the work environment¶

Create the following folder structure

|---your-project
|   |---dft
|   |---gap
|   |   |---liquid_argon_85K
|   |   |---liquid_argon_95K
|   |   |   |---cut_off_6A
|   |---md
|   |   |---liquid_argon_85K
|   |   |---liquid_argon_95K_gap_85K
|   |   |---liquid_argon_95K_gap_95K

Simulating at 95K with your potential trained at 85K¶

First, we will simulate liquid argon at 95K with the GAP trained at 85K. To do so, first copy md/liquid_argon_85K/Ar.lmp to md/liquid_argon_95K_gap_85K/Ar.lmp. Then take a look at myThermostat and edit the line to run the simulation at 95K.

Simulating at 95K with a GAP trained at 95K¶

Next, we will simulate liquid argon at 95K with GAP trained at 95K.

First, we need to obtain the potential. Download the following files and place them into gap/liquid_argon_95K/cut_off_6A.

Then, copy md/liquid_argon_95K_gap_85K/Ar.lmp to md/liquid_argon_95K_gap_95/Ar.lmp. Edit the line pair_coeff to use the downloaded GAP trained at 95K.