[gmx-users] protein atoms with alternate conformations

[Irem Altan]

Thanks :)

In case anyone else wonders, the highest occupancy atom is taken.

Irem

> On Feb 23, 2016, at 3:04 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 
> Hi,
> 
> Swap them and see :-)
> 
> Mark
> 
> On Tue, 23 Feb 2016 20:55 Irem Altan <irem.altan at duke.edu> wrote:
> 
>> Hi,
>> 
>> I have a protein that contains atoms with alternate conformations:
>> 
>> ATOM    856  SG ACYS A 217       7.649  52.725  28.525  0.58 12.64
>>   S
>> ATOM    859  SG BCYS A 217       7.282  54.809  26.839  0.42 15.97
>>   S
>> 
>> How does pdb2gmx handle this? I checked the .gro file to see that SG ACYS
>> was chosen (judging by the coordinates). Is it because it has a slightly
>> higher occupancy or because it appears first?
>> 
>> Best,
>> Irem
>> 
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