.. _md_at_95K:

MD of argon at 95K
***************************

.. container:: abstract
    
    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
===============================

.. container:: justify 

   Create the following folder structure

.. code-block::
    :dedent: 0

    |---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
====================================================

.. container:: justify

    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
===========================================

.. container:: justify

    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``. 

    - :download:`SOAP.xml <./gap_95K/SOAP.xml>`
    - :download:`SOAP.xml.sparseX..1 <./gap_95K/SOAP.xml.sparseX.GAP_2025_4_4_120_10_21_39_41>`
    - :download:`SOAP.xml.sparseX..2 <./gap_95K/SOAP.xml.sparseX.GAP_2025_4_4_120_10_21_39_42>`

    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.