[gmx-users] Energy due to Hydrogen bonds

[Anirban Ghosh]

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.


Thanks,

Anirban
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