albapa / Jagla

Dataset and simulation scripts for

Insight into liquid polymorphism from the complex phase behaviour of a simple model

Albert B. Bartok, Gyorgy Hantal, Livia B. Partay

Physical Review Letters 127, 015701 (2021)

https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.127.015701

Content:

The structures folder contains the unit cell configurations for the new structures, and an example output trajectory for a Nested Sampling run.

The HOOMD_simulation_scripts folder contains jupyter notebooks to perform NPT and Grand-canonical simulations of the Jagla model with the HOOMD package. Note that the user defined potential only works with HOOMD if installed with the JIT package, which is not included in the default conda install! (See instructions in the HOOMD-Blue manual.)

The file nested_sampling_input.inp is an example input file to perform nested sampling calculations on the Jagla model, with the pymatnest package at constant pressure.

[TI scripts to be added]