>Dear all,
>
>i have multiple conformations files (multi pdb) and would like to
>compute for each one, the rmsd for each snapshot against the first
>snapshot.
>Is it possible with pymol to do such a task ?
>
>thank you in advance for the gain of time ... :-)
>
>nicolas floquet
Yes, using a short Python loop:
# .pml example PyMOL script
# load structure into "input" object
fetch 1nmr, input, async=0
# choose the reference state
create ref, input, 1, 1
# now iterate using Python
python
for i in range(cmd.count_states("input")):
cmd.create("tmp", "input", i+1, 1)
print 1, i+1, cmd.fit("tmp", "ref")
cmd.delete("tmp")
python end
# end example
Cheers,
Warren
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