Measuring Kinetic Energy of Solvent

From: ben estimated.com (ben_at_estimated.com)
Date: Tue Jan 07 2020 - 17:00:00 CST

• Next message: Aashish Bhatt: "Unable to calculate SMD for amber topology"
• Previous message: ben estimated.com: "Order of Minimizing/Heating/Equilibrating"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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?

Thank you,

Ben

• Next message: Aashish Bhatt: "Unable to calculate SMD for amber topology"
• Previous message: ben estimated.com: "Order of Minimizing/Heating/Equilibrating"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:12 CST