[AMBER] Kinetic energy in mdout file is not identical to that calculated from mdvel file.

From: kurisaki <kurisaki.ncube.human.nagoya-u.ac.jp>
Date: Tue, 28 Jun 2011 17:19:29 +0900

Dear Amber developers and users,


Thank you for kind support and useful comments every time.


Now, I need to compare solute temperature and solvent temperature.


So first, I calculated kinetic energy of all system using a mdvel file,

But I found the kinetic energy in mdout was not identical to that derived my


I calculated kinetic energy by following two way:

(1) Microsoft excel

(2) In house program with python.

The values obtained from (1) and (2) were just matched but different from
that in mdout.


Is this difference arisen from computational feature of AMBER?

Or just bug or my mistake?


I am most grateful if you experienced similar cases and give me some


Thank you for your kind support.


                                                Ikuo Kurisaki


AMBER mailing list
Received on Tue Jun 28 2011 - 01:30:04 PDT
Custom Search