[gmx-users] protein atoms with alternate conformations
irem.altan at duke.edu
Tue Feb 23 20:55:14 CET 2016
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?
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