[gmx-developers] Implementation of H-bond analysis

[Emanuel Peter]

Quoting Anton Feenstra <feenstra at few.vu.nl>:

> Erik Marklund wrote:
> > Hi,
> >
> > I second that. What you intend to do sounds much easier to
> implement in
> > g_hbond.
>
> Yes, exactly my point. If you need 'more frequent H-bond analysis',
> just
> write more frames to your trajectory and use g_hbond (100 steps is .2
> ps). No use in burdening mdrun with this.
>
> Unless, of course, Emanual really want to add some sort of
> interaction
> to the H-bonds. Emanuel can you clarify this?
>
>
> --
> Groetjes,
>
> Anton
>   _____________
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> |  _   _  ___,| K. Anton Feenstra
> |
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Dear Developers,

My intention is to make use of a hydrogen-donor-acceptor list in a new
algorithm that follows after the nth-MD-step.
This algorithm needs the last coordinate-conformation and a list of
temporarily existing H-bonds.
Analysing just the H-bonds from the trajectory .trr or .xtc is not my
problem.

Emanuel