Project ID: plumID:19.044
Name: Multithermal-multibaric simulations using VES
Keywords: ves, Wang Landau, multicanonical, water, density anomaly
PLUMED version: 2.4-dev
Contributor: Pablo Piaggi
Submitted on: 04 May 2019
Last revised: 16 Jun 2019
Publication: P. M. Piaggi, M. Parrinello, Multithermal-Multibaric Molecular Simulations from a Variational Principle, Physical Review Letters 122 (2019)
PLUMED input files
Last tested: 13 Dec 2019, 20:33:10
Project description and instructions
Multithermal-multibaric simulations of liquid sodium and liquid TIP4P/Ice water. Input files for Gromacs 2018.1 and Lammps (>2019) patched with a development version of PLUMED 2.4. The required PLUMED source files are also included in the Materials Cloud record. One should recompile PLUMED after copying these files to the PLUMED source directory. Reweighting at different temperatures and pressures is performed with PLUMED. Jupyter Notebooks are provided to exemplify the analysis.
[v1] 04 May 2019: original submission
[v2] 16 Jun 2019: update archive
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