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

[Mark Abraham]

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 
places.

Mark