[gmx-developers] RTP and RES block names

Mark Abraham mark.j.abraham at gmail.com
Tue Feb 12 21:05:33 CET 2013

On Tue, Feb 12, 2013 at 1:48 PM, Anton Feenstra <k.a.feenstra at vu.nl> wrote:

> 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).

I can't think of a good reason why not. But I can't think of someone with
the time to do it, either :-)

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