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patonlab / GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
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The initial parameters for a condensed phase #45

Closed vaniamr closed 3 years ago

vaniamr commented 3 years ago

Hi,

I performed a solvation calculation in Gaussian and, I would like to know the following: when GoodVibes reads the output and identifies that the calculation was carried out in a condensed phase, what initial value does it assume for concentration 1 mol/L or 1 bar?

luchini18 commented 3 years ago

Hi vaniamr, By default, GoodVibes will use a pressure of 1.0 atm for gas phase calculations, however this should be adjusted for solvated systems using the -c option. We recommend using -c 1, which will adjust to a standard state of 1 mol/L for your calculation output files, adding a correction to the entropy in the process. Thanks for using the program! Let us know if you have further questions!

vaniamr commented 3 years ago

Hi, Yes! I used the -c option in my calculations. But my doubt is: The calculation that came out of the Gaussian already has corrections for the condensed phase, so the energy values present in the Gaussian output are already corrected for 1 mol / L. Having said that, GoodVibes, when I put the option -c, make a new correction in the values that are already corrected? My situation is: I need some corrections to 0.0003 mol / L, so I used the option -c 0.0003. Hence what I want to know is whether a correction is made to the desired concentration directly, assuming that the value of the output is already corrected to 1 M. Or if the correction of the gas phase to the condensed phase is redone and then to the desired concentration, because if it is the last one I have phase change corrections being done twice.