[Pw_forum] How to find the energy of the particular bond for all the nstep = 3000 in one go
Axel Kohlmeyer
akohlmey at gmail.com
Wed Dec 24 16:40:38 CET 2014
On Dec 23, 2014 9:46 PM, "YousafMasood" <masyousaf1 at unist.ac.kr> wrote:
>
> Dear Members
>
> Kindly guide How to find the energy of the particular bond for all the
nstep in one go in a MD calculation. Particular Bond energy can be find
easily for a single structure. But if we want to calculate bond energy
(example: C-OH) in a compound under external effects after each time
interval "dt" in one go then what will be the possible method ?
What you are looking for only exists in classical force field calculations,
due to how they are constructed. DFT only cares about and considers the
total energy of the entire system.
Axel
> Best wishes
> Masood
> UNIST, Republic of Korea
>
>
>
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