Hi there,
I'm trying to use the *IMP.pmi.tools.set_coordinates_from_rmf *to start modelling a complex from a previous modelled frame. In a first step, I set the whole structure as a single rigid body and perform 100 rex frames. In the second step I want to use the frame 99 of this modelling as starting point, but now I want to divide the structure into several rigid parts and super rigid bodies.
However, the first frame has not the exact same coordinates as in the 99th from the first step using the method mentioned above.
I'm using two different topology files:
For instance: topology1.txt |molecule_name ... |chain|residue_range ... |rigid_body |super_rigid_body subunit1 A 1,10 1 1 subunit1 A 11,20 1 1 subunit2 B 1,15 1 1 subunit2 B 6,25 1 1 ...
topology2.txt |molecule_name ... |chain|residue_range ... |rigid_body |super_rigid_body subunit1 A 1,10 1 1 subunit1 A 11,20 2 1 subunit2 B 1,15 3 2 subunit2 B 6,25 4 2 ....
I tried also by not shuffling the system in case that was the error, but the same output was obtained. What may be wrong?
Thanks in advance!
Altair