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This repository has been archived by the owner on Jan 26, 2022. It is now read-only.
Hi all:
I want to use MSMBuilder2.8.2 to construct a Markov state model to study the protein folding with 150 discrete trajectroy. After the cluster step with hybrid method,I got the Assignments.h5 and Gens.h5 as well. And then I used this to calculate relaxation timescales,but the lag time did not convergence very well(the total simulation time was 4 microsecond in total). So I think that the disconnect mircrostates may affect this.
I tried to use the msmb -h command to find a way to achieve this,and found that TrimAssignments maybe the solution.But I am not sure if this was correct? By the way I am also confused with how to read the data in .h5 files? Or do I need to write a script to convert to .h5 (such as Gens.h5) .dat file?
The text was updated successfully, but these errors were encountered:
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Hi all:
I want to use MSMBuilder2.8.2 to construct a Markov state model to study the protein folding with 150 discrete trajectroy. After the cluster step with hybrid method,I got the Assignments.h5 and Gens.h5 as well. And then I used this to calculate relaxation timescales,but the lag time did not convergence very well(the total simulation time was 4 microsecond in total). So I think that the disconnect mircrostates may affect this.
I tried to use the msmb -h command to find a way to achieve this,and found that TrimAssignments maybe the solution.But I am not sure if this was correct? By the way I am also confused with how to read the data in .h5 files? Or do I need to write a script to convert to .h5 (such as Gens.h5) .dat file?
The text was updated successfully, but these errors were encountered: