You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
There is a difference in the hierarchies between output and input RMFs of the PMI version I am using.
For example, after sampling:
/salilab/park1/shruthi/sampcon/pmibugs/1AVX/1AVX_4.1
output/initial.0.rmf3 for example has a hierarchy like System->State 0-> Molecule A, Molecule B.
But after getting the top 500 models from the run using AnalysisReplicaExchangeMacro (Script: /salilab/park1/shruthi/sampcon/get_top_models_each_run.py)
the hierarchy becomes State 0->Molecule A, Molecule B (missing System).
e.g. all_models.499/0.0.rmf3 in the same example directory.
Apparently Chimera can read both kinds of RMFs but PMI itself cannot.
When I try to run the Analysis macro again to do clustering etc. it fails (script: /salilab/park1/shruthi/sampcon/cluster_k1.py)
PMI does not throw up an error but simply outputs an empty distance matrix and AVERAGE_RMSD in the stat files in the cluster directories is 10000000000.0, because it does not read any coordinates from the RMFs.
The text was updated successfully, but these errors were encountered:
There is a difference in the hierarchies between output and input RMFs of the PMI version I am using.
For example, after sampling:
/salilab/park1/shruthi/sampcon/pmibugs/1AVX/1AVX_4.1
output/initial.0.rmf3 for example has a hierarchy like System->State 0-> Molecule A, Molecule B.
But after getting the top 500 models from the run using AnalysisReplicaExchangeMacro (Script: /salilab/park1/shruthi/sampcon/get_top_models_each_run.py)
the hierarchy becomes State 0->Molecule A, Molecule B (missing System).
e.g. all_models.499/0.0.rmf3 in the same example directory.
Apparently Chimera can read both kinds of RMFs but PMI itself cannot.
When I try to run the Analysis macro again to do clustering etc. it fails (script: /salilab/park1/shruthi/sampcon/cluster_k1.py)
PMI does not throw up an error but simply outputs an empty distance matrix and AVERAGE_RMSD in the stat files in the cluster directories is 10000000000.0, because it does not read any coordinates from the RMFs.
The text was updated successfully, but these errors were encountered: