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choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
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hydration free energy of a molecule with Yank #1242

Open avdisalem opened 3 years ago

avdisalem commented 3 years ago

Hi,

I would calculate the hydration free energy of ethanol using OpenMM with CHARMM Drude force field but I don't know how to do that. My questions are: does Yank work with the Drude FF? If you have a script that calculates the hydration free energy of a molecule using OpenMM, could you please share it with me?

Cheers,

andrrizzi commented 3 years ago

Hi @avdisalem . Unfortunately, I don't think YANK currently supports the CHARMM Drude force field.

avdisalem commented 3 years ago

Hi @andrrizzi,

Thanks for your reply. Do you have a script to calculate the hydration free energy of a molecule (say ethanol) using OpenMM without using the Yank?

Thanks

andrrizzi commented 3 years ago

I'm not aware of a script that uses exclusively OpenMM. We rely heavily on openmmtools.alchemy for alchemical calculations. It doesn't support Drude, but you may be able to write an ad-hoc script using that.