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LAMMPS Simulation Data of Alchemical Processes
This data includes a four alchemical processes with data files generated with the python package: generate_alchemical_lammps (DOI from MIDAS) and the resulting output to be used for the calculation of free energies using Multi-state Bennett Acceptance Ratio (MBAR), BAR, or Thermodynamic Integration (TI). These input files are only applicable for LAMMPS versions after April 2024. The four cases can be separated into two systems, benzene solvated in water, and a Lennard-Jones (LJ) dimer in solvent. These four cases are:1) benzene 1: In the NPT ensemble, scale the charges of benzene atoms from full values to zero over six steps.2) benzene 2: In the NPT ensemble, scale the van der Waals potential between benzene and water from full values to zero over sixteen steps.3) benzene 3: In the NVT ensemble with benzene in vacuum, scale the charges of benzene's atoms from zero to full values over six steps.4) lj_dimer: In the NPT ensemble, change the cross interaction energy parameter between solvent and dimer from a value of 1 to 2.
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`thermoextrap`: Thermodynamic Extrapolation/Interpolation Library
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This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for calculating how observables changewith simulation conditions, including temperature, density, pressure, chemicalpotential, or force field parameters.
NIST ThermoData Engine - Pure Compounds - SRD 103a
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The ThermoData Engine fully implements all major principles of the concept of dynamic data evaluation formulated at NIST?s Thermodynamics Research Center (TRC). Dynamic data evaluation relies on large electronic databases to store the currently known experimental data along with detailed descriptions of relevant metadata and uncertainties. Combining this data with expert software allows the ThermoData Engine to producing data compilations 'to order' which include all major thermophysical properties (such as density, vapor pressure, heat capacity, enthalpies of phase transitions, critical properties, melting and boiling points, etc). As the name of this resource implies, its scope is only pure compounds. For binary mixtures please see NIST ThermoData Engine - Pure Compounds and Binary Mixtures - SRD 103b (https://www.nist.gov/srd/nist-standard-reference-database-103b).
2-Benzyltoluene: Experimental and Derived Thermodynamic Properties
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This document is part of a series of reports describing experimental property measurements completed at the National Institute for Petroleum and Energy Research (NIPER) in Bartlesville, Oklahoma, in the 1980s and 1990s. Members of the Bartlesville Thermodynamics Group included William D. "Bill" Good, William V. "Bill" Steele, Bruce E. Gammon, Norris K. Smith, Stephen E. Knipmeyer, An "Andy" Nguyen, Timothy D. Klots, I. A. "Alex" Hossenlopp, Aaron P. Rau, William B. Collier, John F. Messerly, Ann G. Osborn, Susan Lee Bechtold, Donald G. Archer, Ian R. Tasker, Allan B. Cowell, Michael M. Strube, and the author of this report.
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