[gmx-developers] atom types case sensitive

hess at sbc.su.se hess at sbc.su.se
Tue May 11 21:43:27 CEST 2010

> 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


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