[gmx-users] Coupling groups in protein-ligand-lipid simulation

Anirban reach.anirban.ghosh at gmail.com
Wed May 16 07:01:48 CEST 2012


I am simulating a membrane protein docked with a ligand and embedded in a
lipid bilayer. For COM removal I am using two groups, "Prt_Lig_Lipid" and
"SOL_CL". For temperature and pressure couplings should I use these two
groups or should I use three groups, "Protein", "Lipid" and "Lig_SOL_CL"?
Any suggestion is welcome.

Thanks and regards,

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