[gmx-users] Where can I find the soruce code calculating the kinetic energy

1185201182 1185201182 at qq.com
Thu May 16 13:03:10 CEST 2019

Dear Developers

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 a sub function "void calc_ke_part_normal ()" where it has some line about the summation of KE per atom, but I found it is not executed when I debug the code even if I set the "nstcalcenergy =1". I have been debugging the code for almost one week, but I have not found the real code where the KE is calculated. 

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.

I do appreciate any help from you.

Fan Li

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