Bar to Kcal/mol-angstrom^3 conversion?

13 April 2024 1 5K Report

I am using lammps real unit where the force is in kcal/mol-angstrom^3. So I need to convert my 1 bar pressure to Kcal/mol-angstrom^3 to get ta proper force to apply in the simulatio.I have calculated that

1 bar = 3.9700 *10 ^-53 Kcal/mol-angstrom^3.

Can anyone please confirm me about the conversion?

Felipe Javier González-Cataldo

1 bar = 1.4393262e-05 kcal/(mol angstrom^3)

https://en.wikipedia.org/wiki/GNU_Units

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