[gmx-developers] Re: gmx-developers Digest, Vol 14, Issue 9

[Anton Feenstra]

Michael Shirts wrote:
> Can somebody explain why this code was used to assign the correct
> histidine topology?  This seems to be an algorithmic bug.  I can try
> to fix it, but I'd prefer not to until I understand why this is here
> in the first place, as I might be misunderstanding what it's doing.

The code analyzes hydrogen bonding (networks) in the structure to assign 
the most probable protonation state, and seems to do a proper job there. 
Indeed, it has to do with more than just topology assignment. Other than 
that, I've never even looked at this part of the code, so can't help you 
there.


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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