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

[David van der Spoel]

Den 2019-05-16 kl. 12:53, skrev 1185201182:
> Dear Developers
> 
> As I said in the previous email, I really need to locate the code where 
> the kinetic energy is calculated. I have been debugging the code for 
> almost one week, but I have not found it. I do appreciate any help from 
> any developers.
> 

src/gromacs/mdlib/update.cpp

Warning for complicated due to parallellism and different supported 
integration algorithms.

> 
> ------------------ Original ------------------
> *From: * "我自己的邮箱";<1185201182 at qq.com>;
> *Date: * May 7, 2019
> *To: * "gmx-developers"<gmx-developers at gromacs.org>;
> *Subject: * Where can I find the soruce code calculating the kinetic energy
> 
> 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 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!
> 
> Fan Li
> 


-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se