[gmx-developers] Where can I find the soruce code calculating the kinetic energy
1185201182 at qq.com
Tue May 7 13:13:55 CEST 2019
I want to calculate the temperature according to the theory developed in our group. In accordance with that theory, I have to slice the box and then calculate the kinetic energy in each bin, and finally calculate the temperature in each bin. Now I have trouble finding the source code for kinetic energy. I found the "compute_globals" function and other sub functions called by it, but I did not find one line code where the kinetic energy is calculated by the standard definition of kinetic energy= 0.5*(V*V).
Could someone tell me where it is? Or could someone give some clues about how to achieve my idea if you think starting from the standard definition of kinetic energy is not a good idea?
Thank you very much!
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