SCALEE for thermodynamic integration

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liang_yuan1 · #1 Post by **liang_yuan1** » Thu Jan 23, 2020 11:38 am

Hello,

I using the SCALEE flag for free energy calculation using the thermodynamic integration method,
following the two papers recently published by Prof. Georg Kresse:
(1) PHYSICAL REVIEW LETTERS 121, 195701 (2018) (DOI: 10.1103/PhysRevLett.121.195701);
(2) PHYSICAL REVIEW B 99, 184103 (2019) (DOI: 10.1103/PhysRevB.99.184103).

Now I am focusing on liquid systems and therefore using molecular dynamics simulations.
When the SCALEE value (between 0 and 1) is very small, the liquid behaves like ideal-gas.
The molecular dynamics simulations at small SCALEE values are particularly not stable.

May I ask anyone who is familiar with the calculation using the SCALEE flag?
Is there any way to make the simulation stable?

Best