[gmx-users] Mix NVT and NVE

Andy Somogyi andy.somogyi at gmail.com
Thu Oct 18 21:53:13 CEST 2012

Hi All

Is it possible to have to fix the temperature of one subsystem, but leave the other parts alone?

Say for example you have protein and solvent, so what would happen if you only have a single
tc_grps = SOL

and leave Protein alone. 

Reason I ask is I would like to look at the time dependent exchange of energy with a solvent fixed at a temperature, and some proteins in contact with this solvent -- so energy would only be exchanged at the boundaries of the protein - solvent. 


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