Why not start your script with
pdbset xyzin ...
OCC UP ALWAYS OCC_RESET 1.0
BFAC ALWAYS B_reset 20
end
acob Corn wrote:
Dear everyone,
I'm attempting to do a large scripted pairwise alignment of
theoretical models to calculate rmsd over a pre-determined residue
range, but the PDBs that I'm u
Thanks to everyone for the suggestions. It appears that just adding a
bfactor and occupancy flag is the way to go (eg - there's no way to make
lsqkab less finicky). Since I'm just hacking this together and
grep/sedding out the pairwise rmsds to pipe to another program, I'd
prefer to use the eas
Jacob, lsqman from USF will be happy without B and Q, and you can pick
the set of atoms that you want to align. I think that you can run it in
script mode, as well.
Kevin
Jacob Corn wrote:
Dear everyone,
I'm attempting to do a large scripted pairwise alignment of theoretical
models to calcu
Dear everyone,
I'm attempting to do a large scripted pairwise alignment of theoretical models to calculate rmsd over a pre-determined
residue range, but the PDBs that I'm using have neither B-factor nor occupancy fields. Lsqkab is unhappy about this fact
(see below), and I'm wondering if there's
