[gmx-users] Qestion about how to define groups by chain id in a protein ?

Mark Abraham Mark.Abraham at anu.edu.au
Sat Jan 17 04:19:48 CET 2009

Liu Shiyong wrote:
> Hi,
>  We have a protein with two chains A and B. We want to calculate the 
> interaction energy only.
> Would you advise how to define the energy groups for the chains and how 
> to output the interaction
> energy between chains A and B ?

Have a search of the mailing list archives, similar questions have been 
dealt with there. Also look in the manual for energy groups in several 


More information about the gromacs.org_gmx-users mailing list