Hi,
I am using COOT for my work and I keep running into the same problem
time and again. At first I thought that it only happened with mutate,
but now it seems to be happening (sometimes) when I do regularize zone
as well. I start off with a .pdb file with the atoms in order:
N, CA, C, O, sidechain. Once either mutate or regularize zone is done on
a subset of side chains the order is changed, for them, to: N, CA,
sidechain atoms, C, O, the rest of the residues are fine. I know for
most folks this is not an issue, but I am trying to put my coordinates
into GSAS and the restraint files expect COOT not to mess with the
atomic ordering. Why are the atoms reordered like this? If this is a
feature, what was the impetus behind it?
Love the software!
-Jennifer
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