From: ben estimated.com (ben_at_estimated.com)
Date: Tue Jan 07 2020 - 17:00:00 CST
I am gradually heating my system by coupling a heat bath to only the solvent molecules. In order to determine when the system has reached equilibrium, I would like to compare the average kinetic energy (temperature) of the solvent to that of the protein and make sure they are equal. Is there a way to measure the energy of the solvent and protein separately in VMD/NAMD?
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