**From:** Rick Calloway (*rick_at_cnainc.net*)

**Date:** Wed Feb 10 2010 - 08:16:50 CST

**Next message:**Philipp M.: "Crashing ibverbs binary of NAMD_2.7b2"**Previous message:**philipp.coloc_at_gmx.de: "Fatal Error by charmc - Compiling NAMD_2.7b2_Source"**Next in thread:**Jérôme Hénin: "Re: Pressure Questions"**Reply:**Jérôme Hénin: "Re: Pressure Questions"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi community,

Can someone help me understand the relationship between the 3 by 3 pressure

tensor ouptut on the PRESSURE: line and the single number printed under the

PRESSURE column heading on the ENERGY: line?

I assume they are both in bar so is there a tensor matrix operation that is

done on the 3x3 matrix that results in a single magnitude?

Second, when profile pressures are output the result is only a single 3

column vector. When looking for the instantaneous pressure along the

profile (like in Justin Gullingsrud's paper on Lipid Bilayer pressure

profiles) what does the 3 col vector represent and how are the normal and

lateral pressures calculated?

Lastly, the documentation between 2.6, 2.7b1 and 2.7b2 is a little

confusing as to what is included in the runtime output. When doing PME is

the profile pressure output complete or does the PME contribution to

pressure still have to be calculated from the dcd file later and added in?

Thanks for any help on these questions. My matrix algebra skills are a

little rusty so forgive me if the answers are obvious.

Rick

**Next message:**Philipp M.: "Crashing ibverbs binary of NAMD_2.7b2"**Previous message:**philipp.coloc_at_gmx.de: "Fatal Error by charmc - Compiling NAMD_2.7b2_Source"**Next in thread:**Jérôme Hénin: "Re: Pressure Questions"**Reply:**Jérôme Hénin: "Re: Pressure Questions"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

*
This archive was generated by hypermail 2.1.6
: Wed Feb 29 2012 - 15:55:24 CST
*