[gmx-users] Virial and Pressure

Mark Abraham mark.abraham at anu.edu.au
Fri May 28 05:10:24 CEST 2010

----- Original Message -----
From: hong bingbing <cynthiahong1983 at yahoo.com.cn>
Date: Friday, May 28, 2010 9:19
Subject: [gmx-users] Virial and Pressure
To: gmx-users at gromacs.org


> Hi, everyone,
> Just ask if my interpretation is correct. Does the virial for pressure calculation include all kinds of interactions, non-bonded and bonded? 

Yep. See appendix B1 for some details.
> Is there a way to self-defined virial with only specified interaction components?

Not without writing code.


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