- Mar 16, 2018
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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- Mar 06, 2018
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M.D. Driver authored
line, based on change to format during cube file creation.
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- Feb 22, 2018
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M.D. Driver authored
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- Feb 21, 2018
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M.D. Driver authored
temperatures for water, using volume from Gaussian.
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- Feb 19, 2018
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M.D. Driver authored
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- Feb 18, 2018
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M.D. Driver authored
gas constant, so it is in kJ/K/mol.
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M.D. Driver authored
constant.
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M.D. Driver authored
Gas constant so it is now in kJ K^-1 mol^-1.
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- Feb 16, 2018
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M.D. Driver authored
version 3.1.1 being brought over (correct units in temperature dependence calculation).
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
exponential term- input energies are in kJ/mol, but R*T is in J/mol, so conversion factor is required. This has meant that the spacing between points in the spline has decreased so it is now 0.5.
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- Feb 15, 2018
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M.D. Driver authored
Also use actual interaction energies rather than absolute values.
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- Feb 01, 2018
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M.D. Driver authored
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- Jan 31, 2018
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M.D. Driver authored
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- Jan 29, 2018
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M.D. Driver authored
concentration to be calculated has been modified to reflect this, and thus a change in method signature for the total concentration calculator constructor.
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- Jan 28, 2018
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M.D. Driver authored
mole fraction.
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- Jan 19, 2018
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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- Jan 17, 2018
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M.D. Driver authored
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M.D. Driver authored
more than one null SSIP is added (in a list they can be distinguished). Updated test for benzene to also check that the expected number of SSIPs are returned as this contains 2 null SSIPs.
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M.D. Driver authored
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- Jan 10, 2018
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M.D. Driver authored
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M.D. Driver authored
Addition of new optional parameter for calculation of the total concentrations before carrying out free energy of transfer calculations.
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M.D. Driver authored
molecules in the solvent.
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M.D. Driver authored
be implemented when total concentration calculation is fixed.
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M.D. Driver authored
of the molecules.
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- Jan 09, 2018
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M.D. Driver authored
to make it accessible for calculation of the total concentration of SSIPs in the solvent, based on the volume fractions ofthe species.
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