[gmx-users] Where can I find the soruce code calculating the kinetic energy
1185201182 at qq.com
Thu May 16 13:03:10 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 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.
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