[gmx-users] zero cut offs
joojoojooon at gmail.com
Mon Feb 13 20:26:22 CET 2012
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?
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