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

[Axel Kohlmeyer]

On Tue, 13 Mar 2007, Tengfei Luo wrote:

TL> Dear Nisanth:
TL> Thank you for your reply.
TL> 
TL> Yes, I know that there is a Energy file with different energies in it, the 
TL> files has the energies of the system at every MD step, but is there any way 
TL> to see the EKS vs. coordinates or EKS of each atom at each step?

you cannot have an EKS per atom. in a classical MD (with pairwise 
additive energy terms) EKS would be to potential energy of the total system
and could be divided up into the contributions of each pair (due to the
pairwise additive nature of the interaction). in CP-MD you compute
the energy of your wavefunction in the field of the pseudopotentials.
how would you want to divide that???

cheers,
   axel.


TL> 
TL> Thank you!
TL> 
TL> Tengfei
TL> 
TL> 
TL> ----- Original Message ----- 
TL> From: "Nisanth Nair" <nisanth.nair at theochem.ruhr-uni-bochum.de>
TL> To: "Tengfei Luo" <luotengf at msu.edu>
TL> Cc: <cpmd-list at cpmd.org>
TL> Sent: Tuesday, March 13, 2007 5:52 PM
TL> Subject: Re: [CPMD-list] Any way to monitor the K-S energy along with MD 
TL> run?
TL> 
TL> 
TL> > Hi,
TL> > The information you need is in the ENERGIES file. More details are in the
TL> > manual.
TL> > with best wishes,
TL> > Nisanth
TL> >
TL> > On Tue, 13 Mar 2007, Tengfei Luo wrote:
TL> >
TL> >> Dear All:
TL> >> I want to analyze the total classical energy of each atom after a MD run 
TL> >> is
TL> >> done. I know that in CPMD, the classical energy shoud be EKS+EKION. I can
TL> >> get the EKION of each atoms from the trajectory, but I don't know how to 
TL> >> get
TL> >> the EKS. Is there any files that contains the information of EKS? If not,
TL> >> will integrating forces of each atom wrt. atomic coordinates result in 
TL> >> the
TL> >> EKS as EKS is the conterpart of potential energy in classical MD?
TL> >>
TL> >> Thank you!
TL> >>
TL> >> Regards,
TL> >>
TL> >> Tengfei
TL> >>
TL> >> _______________________________________________
TL> >> CPMD-list mailing list
TL> >> CPMD-list at cpmd.org
TL> >> http://cpmd.org/mailman/listinfo/cpmd-list
TL> >>
TL> >
TL> > ===========================================================================
TL> > Nisanth N. Nair
TL> > Lehrstuhl fuer Theoretische Chemie   Tel: ++49 (0)234 32 22121
TL> > Ruhr-Universitaet Bochum                Fax: ++49 (0)234 32 14045
TL> > Universitaetstrasse 150
TL> > D-44801 Bochum, Germany
TL> > Email: nisanth.nair at theochem.ruhr-uni-bochum.de
TL> > Web  : http://www.theochem.ruhr-uni-bochum.de
TL> > ===========================================================================
TL> > 
TL> 
TL> _______________________________________________
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TL> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.