[CPMD-list] Any way to monitor the K-S energy along with MD run?

[Tengfei Luo]

Dear Nisanth:
Thank you for your reply.

Yes, I know that there is a Energy file with different energies in it, the 
files has the energies of the system at every MD step, but is there any way 
to see the EKS vs. coordinates or EKS of each atom at each step?

Thank you!

Tengfei


----- Original Message ----- 
From: "Nisanth Nair" <nisanth.nair at theochem.ruhr-uni-bochum.de>
To: "Tengfei Luo" <luotengf at msu.edu>
Cc: <cpmd-list at cpmd.org>
Sent: Tuesday, March 13, 2007 5:52 PM
Subject: Re: [CPMD-list] Any way to monitor the K-S energy along with MD 
run?


> Hi,
> The information you need is in the ENERGIES file. More details are in the
> manual.
> with best wishes,
> Nisanth
>
> On Tue, 13 Mar 2007, Tengfei Luo wrote:
>
>> Dear All:
>> I want to analyze the total classical energy of each atom after a MD run 
>> is
>> done. I know that in CPMD, the classical energy shoud be EKS+EKION. I can
>> get the EKION of each atoms from the trajectory, but I don't know how to 
>> get
>> the EKS. Is there any files that contains the information of EKS? If not,
>> will integrating forces of each atom wrt. atomic coordinates result in 
>> the
>> EKS as EKS is the conterpart of potential energy in classical MD?
>>
>> Thank you!
>>
>> Regards,
>>
>> Tengfei
>>
>> _______________________________________________
>> CPMD-list mailing list
>> CPMD-list at cpmd.org
>> http://cpmd.org/mailman/listinfo/cpmd-list
>>
>
> ===========================================================================
> Nisanth N. Nair
> Lehrstuhl fuer Theoretische Chemie   Tel: ++49 (0)234 32 22121
> Ruhr-Universitaet Bochum                Fax: ++49 (0)234 32 14045
> Universitaetstrasse 150
> D-44801 Bochum, Germany
> Email: nisanth.nair at theochem.ruhr-uni-bochum.de
> Web  : http://www.theochem.ruhr-uni-bochum.de
> ===========================================================================
>