Nicolas Molina Trujillo

[Nicolas Molina Trujillo @nmolinat23]

@AstroMolpe @LatinXChem Hi Germán. Nope, so far we have just considered the force fields mentioned in the poster, though it would be interesting to see how the MLFFs perform in comparison. We will keep that in mind for the future.

[Nicolas Molina Trujillo @nmolinat23]

Hi @LatinXChem, here is my work for #LatinXChem24 #LatinXChemComp. When talking about computational methods there is always this trade-off between speed and accuracy. But would you believe me if I told you that the MD-IFM method can be both accurate and very cheap? #Comp151 #UNAL

[Nicolas Molina Trujillo @nmolinat23]

@maykcaldas @LatinXChem Thank you so much for your questions Mayk :D

[Nicolas Molina Trujillo @nmolinat23]

@maykcaldas @LatinXChem These observables describe the PES and how it is affected by the solvent. That’s why we can benchmark the FFs in this case. So, we rely on a good PES description of the FF rather than specific IR parameters.

[Nicolas Molina Trujillo @nmolinat23]

@maykcaldas @LatinXChem Our goal is to benchmark the performance of other commonly used FFs using the MD-IFM methodology, always comparing them with MB-pol. So, we are not exactly trying to get narrower distributions or larger Tc values, but to see how other FFs compare to MB-pol.

[Nicolas Molina Trujillo @nmolinat23]

@maykcaldas @LatinXChem Hi Myke, there is no experimental quantitative consensus for the values of Tc, and we are considering MB-pol results as our standard, since it is nowadays the best water force field (it correctly reproduces phase diagrams and 1D vibrational spectra among many other properties).