[gmx-users] Virial and Pressure

[Mark Abraham]

----- 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


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> 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.

Mark