On Mon, Dec 15, 2008, chengtao.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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Received on Wed Dec 17 2008 - 01:08:48 PST
