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

Liu Shiyong liushiyong at gmail.com
Sat Jan 17 01:04:00 CET 2009


 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 ?

Shiyong Liu
center for bioinformatics in the university of kansas
Lab: (785)864-1962
Email: syliu at ku.edu (shiyongliu at ku.edu or liushiyong at ku.edu)
Homepage: http://www.people.ku.edu/~syliu
Lab:    http://vakser.bioinformatics.ku.edu/people
Phone:      (785) 864-1962
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