Author Topic: Ideal Gas Rosenbluth Weight for enantiomers  (Read 144 times)

jimmy

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Ideal Gas Rosenbluth Weight for enantiomers
« on: August 01, 2021, 11:06:07 AM »
Dear Pr. Dubbeldam,

I am wondering for two enantiomers (1-phenylamine), should they have same Ideal Gas Rosenbluth Weight because enantiomers should have same thermal properties? I saw the output files in "Average Widom Rosenbluth factor" and the values for two enantiomers are slightly different and I think this would be due to the uncertainty in Monte Carlo simulation.

Thanks,
Jimmy

David Dubbeldam

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Re: Ideal Gas Rosenbluth Weight for enantiomers
« Reply #1 on: August 11, 2021, 08:47:14 AM »
I would think they should be identical "in principle", if the force field (i.e. bond, bend, torsion parameters) is the same for both. So the molecule has the same type of atoms, same structure except R vs S.
Like you say, in practice they differ slightly, but the difference should vanish in the limit of running extremely long.