Hi all, I have two simple question on in vacu calculations.
1- Say we start from rc=1, and go all the way to rc=0.1 then we say cut off has been reduced from 1 nm to 0.1 nm meaning that atoms fall within 0.1 nm interact with each other. Now when we set rc=0, why dont we consider this as zero cutoff and that No interaction is cacluated for in vacu simulation. When one sets r_vdw= 0, r_coulomb=0, why people call this infinite cutoff and not zero cutoff (=no nonboded interaction calculated). 2-For calculation of heat of vaporisation why do we need single molecule in vacu? why cant we leave cut off as in liquid phase? 3- Also why do we turn off PBC for in vacu runs? -- Thanks, J.
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