TY - DATA
T1 - Sample simulation files for 'New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves'
PY - 2022/05/12
AU - Mert Polat
AU - Thijs Vlugt
AU - Othonas
A. Moultos
AU - Hirad Seyed Salehi
AU - Remco Hens
AU - Ahmadreza Rahbari
AU - Dominika O. Wasik
AU - Frederick de Meyer
AU - Celine Houriez
AU - Christophe Coquelet
UR - https://data.4tu.nl/articles/dataset/Sample_simulation_files_for_New_Features_of_the_Open_Source_Monte_Carlo_Software_Brick-CFCMC_Thermodynamic_Integration_and_Hybrid_Trial_Moves_/19738834/1
DO - 10.4121/19738834.v1
KW - Thermodynamics
KW - Monte Carlo simulations
KW - Molecular simulations
KW - Computational chemistry
KW - Continuous Fractional Component Monte Carlo (CFCMC)
N2 - <p>This dataset contains sample simulation input files to run Monte Carlo simulations of solutions of NaCl in water and a deep eutectic solvent. </p>
ER -