[gmx-users] Temperature coupling groups

Andreas Kukol A.Kukol at warwick.ac.uk
Thu Oct 23 12:03:01 CEST 2003

Currently I do simulations with the following temperature coupling groups:

tcoupl                   = Berendsen
tc-grps                  = POPC Protein SOL Cl
tau-t                    = 0.1 0.1 0.1 0.1
ref-t                    = 300 300 300 300

How can I treat solvent (SOL) and Chloride (Cl) as one group and couple them  together to the 300K heatbath ? Simply removing Cl gives an error message.

Many thanks

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