[gmx-developers] atom types case sensitive

[Berk Hess]

Hi,

I found many more of such issues in the Gromos force field files.
I fixed them all now.

Thanks for the tip,

Berk

Diana Lousa wrote:
> Hello,
>
> A while ago I noticed that there is an inconsistency in the case type
> used for atom type CH2R (which is the atom type of CB, CG and CD in
> proline). In the ffG53a5.rtp and ffG53a6.rtp files the atom type is
> defined as "CH2R" whereas in the correspondent ffG53*nb.itp files it
> is defined as   CH2r. This may an issue to take into acount.
>
> Diana Lousa
>
> On Tue, May 11, 2010 at 8:43 PM,  <hess at sbc.su.se> wrote:
>   
>>> On 5/11/10 6:23 PM, Berk Hess wrote:
>>>       
>>>> Hi,
>>>>
>>>> I have made the atom type names case sensitive, because a proper port
>>>> of the Amber force fields requires this.
>>>> I had to modify the ions.itp file of oplsaa, because there was a case
>>>> mismatch.
>>>>
>>>> If someone knows if case sensitivity for atom types (not atom names)
>>>> could
>>>> cause any issues, please tell me.
>>>>
>>>> Thanks,
>>>>
>>>> Berk
>>>>
>>>>
>>>>         
>>> This is a strange Amber quirk I guess. Do they use this to distinguis
>>> C-alpha and Calcium?
>>>       
>> No. There is a nitrogen type called NA and a sodium type called Na.
>>
>> I don't mind having atom types case sensitive. Stricter checking
>> on topologies never hurts.
>> But we don't want to break any topology processing that is currently
>> working.
>>
>> Berk
>>
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>
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>
>