How much different? The mdvel and mdout are not written at the same time
step.
On Jun 28, 2011 4:22 AM, "kurisaki" <kurisaki.ncube.human.nagoya-u.ac.jp>
wrote:
> 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
> calculation.
>
>
>
> 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
> advices.
>
>
>
> Thank you for your kind support.
>
>
>
> Ikuo Kurisaki
>
>
>
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Received on Tue Jun 28 2011 - 04:00:07 PDT
