AMBER Archive (2008)

Subject: Re: AMBER: pressure component

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Mon Dec 15 2008 - 06:43:44 CST

On Mon, Dec 15, 2008, chengtao_at_sjtu.edu.cn wrote:

> How can I get the pressure components (PressureXX, PressureYY,
> PressureZZ,PressureYX, pressureZX, pressureZY) during the simulation.
> Any suggestion should be appreciated.

Look at the prntmd() subroutine in dynlib.f [for sander]. There are values
for presx,presy,presz. As far as I know, off-diagonal terms like pressureYX
are not calculated.

...dac

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