[gmx-users] no periodicity in z, very high Temperatures

Wed Jun 29 21:46:09 CEST 2005

Typically, in order to simulate interfaces so to have no periodicity in z but in
x, y , I need to extend
the box along the dimension perpendicular  the z-) plane by approximately 3
times the system size in this dimension.
and also I should use the PME with a correction term, so called "Ewald 3dc" 

My question is that if you also have water in the box and use ~500 K it will not
evaporate? can I still use the above at high T (~500 K)

Argyris Karatrantos

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