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IMP 2.15.0 release
by Ben Webb 02 Jun '21

02 Jun '21

IMP 2.15.0 is now available. This is contains minor updates, most notably improved handling of MRC files, a new scoring function for cryo-EM data, and support for Apple Silicon. See https://integrativemodeling.org/2.15.0/doc/manual/changelog.html for the full change log. Check it out at https://integrativemodeling.org/ Ben -- ben(a)salilab.org https://salilab.org/~ben/ "It is a capital mistake to theorize before one has data." - Sir Arthur Conan Doyle

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Plotting XL restrains histograms from a symmetric complex on ChimeraX
by Gorbea, Jose 08 Mar '21

08 Mar '21

Hi all, I was wondering if somebody has experience plotting crosslink distance histograms for symmetric complexes. Specifically, since the complex I'm currently working with is symmetric, I obtain many copies of the same pseudobond for displaying on ChimeraX, each based on different atom sets. For example: Chain A, residue 160 - Chain A, residue 240; Chain A, residue 160 - Chain B, residue 240; Chain A, residue 160 - Chain C, residue 240; ... Chain G, residue 160 - Chain H, residue 240; Chain H, residue 160 - Chain H, residue 240; Some of these result in exceedingly long distances that are simply not correct. I know I can set an upper threshold through the "select maximumDistance xx" command, but I am looking for a way to obtain the set of shortest crosslinks for each residue pair combination in this assembly, even though some pairs may exceed an expected distance maximum (like a 30Å cutoff for a Ca-Ca distance) for other purposes. Any help with this would be much appreciated! Best, Jose Gorbea

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ReplicaExchange error
by Altair Hernández 08 Mar '21

08 Mar '21

Hi, I am getting an error when running multiple integrative modelling processes with pmi, in some cases this error came out: [...] ------ simulated_annealing False ------ simulated_annealing_maximum_temperature 5.0 ------ simulated_annealing_maximum_temperature_nframes 20 ------ simulated_annealing_minimum_temperature 1.0 ------ simulated_annealing_minimum_temperature_nframes 100 ------ stat_file_name_suffix stat ------ write_initial_rmf True --- frame 0 score 850716.6597786957 --- writing coordinates *WARNING No frames were saved to file "RestraintSaveLink1" even though objects were added.WARNING No frames were saved to file "HierarchySaveLink1" even though objects were added.Traceback (most recent call last): * *File "modelling3_1.py", line 210, in <module> mc1.execute_macro() File "/aplic/noarch/software/imp/2.13.0-Python-3.7.4-GCCcore-8.3.0/lib64/python3.7/site-packages/IMP/pmi/macros.py", line 524, in execute_macro output.write_pdb_best_scoring(score) File "/aplic/noarch/software/imp/2.13.0-Python-3.7.4-GCCcore-8.3.0/lib64/python3.7/site-packages/IMP/pmi/output.py", line 500, in write_pdb_best_scoring exec(fh.read()) File "<string>", line 2 534.8805170496773]* In some other cases, all frames are correctly written to RMF but not the pdb_best_scoring models. I wonder if it is a simple lack of RAM memory, or lack of disk memory to write PDBs, or may be a combination of both things. Thanks in advance, Altair

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RRT Sample with DNA
by John Stiller 01 Mar '21

01 Mar '21

Hello All, Does the rrt sample module support DNA? It seems to not be dividing the molecule into rigid bodies like it does for proteins. I assume I just need to tell it that it's DNA and not protein, but I can't figure out how... Thank you in advance. Best, John *My attempt: * rrt_sample Test_DNA.pdb Linker.txt *Result:* Starting reading pdb file Test_DNA.pdb WARNING Could not determine CHARMM atom type for atom "O2'" in residue #2 "DG" WARNING Could not determine CHARMM atom type for atom "O2'" in residue #3 "DT" WARNING Could not determine CHARMM atom type for atom "O2'" in residue #5 "DC" 2 residues 0 bonds were read from file Linker.txt # atoms 83 # bonds 87 # angles 131 # dihedrals 172 4 bonds were added # atoms 83 # bonds 91 # angles 131 # dihedrals 172 begin ForceFieldParameters0::get_force_field_atom_type: WARNING Atom #9 "O2'" (O) does not have a known CHARMM type end ForceFieldParameters0::get_force_field_atom_type *Rb 0 created with 83 atoms* *1 rigid bodies were created * rb order 0 --> 0 parent 0 0 joints were constructed ProteinKinematics done Init RRT Start RRT run *ERROR: No degrees of freedom to sample!* DNA Molecule Example: ATOM 1 P DG 2 120.209 118.900 144.134 1.00210.77 A P ATOM 2 C5' DG 2 117.681 119.487 143.764 1.00210.77 A C ... Linker.txt: 3 4

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Specification of symmetry groups file for imp_sampcon --ambiguity option
by Jan Kosinski 25 Feb '21

25 Feb '21

Hi guys, What is the specification of the symmetry groups file for imp_sampcon --ambiguity option? Best, Jan

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PMI crosslinks and state ambiguity
by Andrea Graziadei 23 Feb '21

23 Feb '21

Hello, I am building a system using topolgyReader in PMI in imp-2.13. I have built a 2-state system by bm = IMP.pmi.macros.BuildSystem(m, force_create_gmm_files=False) bm.add_state(topology) bm.add_state(topology2) I then add crosslinks to the system with IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint How does the system handle the state ambiguity? If a crosslink is satisfied at a particular frame only in state1, it should count overall as satisfied (given crosslinks are measured on in solution ensembles), also when for example analysing %ge violations with imp-sampcon or similar modules... >From what I understand, It looks to me like this is handled correctly in the sampling, but imp-sampcon and pmi_analysis are not yet equipped to deal with this (slicing on %ge over length does not report crosslinks as satisfied if they are under maximum distance in one of the states only). Is this correct? Many thanks, Andrea

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Missing frame during imp_sampcon
by Gorbea, Jose 27 Jan '21

27 Jan '21

Hi all, I am having a bit of an issue during analysis using imp_sampcon on IMP 2.13.0. Here is the error message: OSError: UsageError: "Trying to load a frame that isn't there" while void RMF::FileConstHandle::set_current_frame(FrameID) const in file "../modeling/run1/output/rmfs/2.rmf3" at frame f46 I suspect this may have something to do with a file becoming "broken" or "corrupted" because of abrupt program termination. Our cluster allows a maximum amount of time per calculation and will shut down a process if time exceeds, which was the case here. I wonder if somebody has dealt with this type of error before and could confirm whether termination may be the root of this issue. Additionally, is there a way one could "continue" a job in case this happens again? Any suggestions would be much appreciated. All the best, Jose Gorbea

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Setting coordinates from RMF
by Altair Hernández 13 Dec '20

13 Dec '20

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

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Problem with IMP.core.TransformationSymmetry
by Jan Kosinski 07 Dec '20

07 Dec '20

Hi Ben, I tried to test sth related to the TransformationSymmetry on rigid bodies and I fail to get it work properly in the below simple example. In the example I create four copies of a chain, create four-fold symmetry constraints and try to generate the updated configuration using model.update(). In the resulting model.rmf, three chain copies are fine and follow the symmetry but one copy of the chains is weirdly rotated. What do I do wrong? import IMP import IMP.core import IMP.atom import IMP.container import IMP.rmf import RMF import sys IMP.setup_from_argv(sys.argv, "rigid bodies") m = IMP.Model() rbs = [] hs = [] for i in range(4): mp1 = IMP.atom.read_pdb(IMP.core.get_example_path('example_protein.pdb'), m) chains = IMP.atom.get_by_type(mp1, IMP.atom.CHAIN_TYPE) hs.append(IMP.atom.Hierarchy(chains[0])) rbs.append(IMP.atom.create_rigid_body(chains[0])) for i, rb in enumerate(rbs[1:]): # the other 3 particles are all symmetric copies of the first IMP.core.Reference.setup_particle(rb, rbs[0]) # the symmetry operation is rotation around the z axis tr = IMP.algebra.Transformation3D( IMP.algebra.get_rotation_about_axis(IMP.algebra.get_basis_vector_3d(2), 2 * 3.14 / len(rbs) * (i + 1)), IMP.algebra.Vector3D(0, 0, 0)) sm = IMP.core.TransformationSymmetry(tr) c = IMP.core.SingletonConstraint(sm, None, m, rb) m.add_score_state(c) m.update() modelrmf = RMF.create_rmf_file('model.rmf') IMP.rmf.add_hierarchies(modelrmf, hs) IMP.rmf.save_frame(modelrmf) Using IMP 2.13.0. Best, Jan

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IMP 2.14.0 release
by Ben Webb 02 Dec '20

02 Dec '20

IMP 2.14.0 is now available. This is contains minor updates, most notably an overhaul of the IMP::kinematics and IMP::parallel modules, and support for Python 3.9. See https://integrativemodeling.org/2.14.0/doc/manual/changelog.html for the full change log. Check it out at https://integrativemodeling.org/ Ben -- ben(a)salilab.org https://salilab.org/~ben/ "It is a capital mistake to theorize before one has data." - Sir Arthur Conan Doyle

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