[gmx-users] Liquid/Gas Systems

[Fabian Casteblanco]

Hi Justin,

You had helped me earlier on calculating the heat of vaporization of
methanol and it worked great.  I'm just trying hard to understand
conceptually what is the difference between simulating a liquid phase
and a gas phase in Gromacs.  I mean technically if we throw in 1000
molecules of component A, would it only be a gas if we made the box
super huge?  If we run NPT on a system, is that technically when we
are compounding it together to find a liquid density?  I'm just a bit
confused on the difference.  I've been simulating liquids up to this
point so when I ran only NVT on a single gas molecule, I was trying to
understand why we only run NVT on it (0 pressure so no pressure
coupling).

Thanks for your expertise.

-- 
Best regards,

Fabian F. Casteblanco
Rutgers University --
Chemical Engineering PhD Student
C: +908 917 0723
E:  fabian.casteblanco at gmail.com