Barostat dimension rescaling under semi-isotropic pressure coupling conditions

From: Milka Doktorova (
Date: Mon Sep 16 2019 - 16:56:45 CDT


In an NPT simulation with semi-isotropic pressure coupling, how does the
barostat scale the dimensions of the box? In particular, since pressure is
supposed to be constant and equal to the target pressure in z, would the
barostat scale predominantly the z-dimension of the box? Or would it scale
all dimensions equally? The x and y dimensions should change the same way
(due to the semi-isotopic coupling) but how is that achieved?

Thank you.

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:12 CST