[gmx-developers] RTP and RES block names

[Anton Feenstra]

On 12/02/13 12:03, Alexey Shvetsov wrote:
> В письме от 12 февраля 2013 11:26:30 пользователь Anton Feenstra написал:
>> On 11/02/13 17:44, Alexey Shvetsov wrote:
>>> Hi all!
>>>
>>> Is there a reson why resnames and rtp block names arent case sensetive?
>>> Actualy I plan to add glycam06.ff port to gromacs. It has about ~1300 rtp
>>> blocks that are case sensetive.
>>
>> It's error prone, that is the (main) reason they are case insensitive in
>> Gromacs. Moreover, in the PDB, anything is (or at least used to be)
>> stored in upper case anyway, so there didn't seem to be any sense in
>> having lower case (or case sensitive) residue names.
>
> Thats true for amino and nucleic acids, but in case for sugars building block
> and glycam resname convention it doesnt work. Also pdb file format doesnt
> states that resname should be case insensetive.
>
>>
>> Perhaps adding a keyword/switch option in the particular (rtp/res)
>> file could enable case sensitive matching on a per file basis?
>
> May be better to enable case sensetive resnames by default? As it was done
> before for atomnames?

Sounds like a good suggestion to me (I didn't
know that atomnames were already case sensitive).


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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