[gmx-users] Hydrogen bonding criteria in Gromacs

[Pandya, Akash]

Hi all,

I  wanted to ask a couple of questions about the hydrogen bonding calculation in Gromacs.


  1.   Why is the default angle cutoff 30 degrees? The reason I ask this is because I’ve seen in other packages with higher angle cutoffs.
  2.  What’s the best way to define cutoffs for my system? I know this is ambiguous, but is there a procedure I can use to decide?

Any guidance will be much appreciated.

Thank you,

Akash

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