[gmx-users] Energy due to Hydrogen bonds

[Justin A. Lemkul]

Anirban Ghosh wrote:
> Hi ALL,
> 
> Is there any means to calculate the total energy arising due to the 
> breaking and formation for hydrogen bonds only in GROMACS?
> Does the .edr file contains this information? If yes then how to parse 
> it? I don't think the .log file records this value.
> Any suggestion is welcome.
> 

Discrete hydrogen bond energies are not part of any force field in Gromacs, so 
you will not find such terms in any file.

-Justin

> 
> Thanks,
> 
> Anirban
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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