[gmx-users] Qestion about how to define groups by chain id in a protein ?
Mark.Abraham at anu.edu.au
Sat Jan 17 04:19:48 CET 2009
Liu Shiyong wrote:
> 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
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