[gmx-developers] Single letter residue types in rtp files

[Anton Feenstra]

Ranjit Vijayan wrote:
> Of course, it is pretty straightforward for me to change the single 
> letter residue types to two letters. But, would it not be better if the 
> .rtp files released is set up to take care of the code's inability to 
> handle single letter residue types or modify the above check to allow 
> single letter residue types?

The code looks like it could have been mine (I've tried to make the name 
matching a bit more forgiving by not insisting on a perfect match). I do 
not think there was a good reason for excluding single-letter residue 
names, it probably simply did not occur to me at the time how the code 
would behave in such a situation -- and it apparently wasn't in my test 
set... ;-{

Nevertheless, I'd think you would not want to use a building block if 
only the first letter matched your residue name, so simply initializing 
'best' at 0 is not a good quick solution here...


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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