Skip to content
This repository was archived by the owner on Jan 26, 2022. It is now read-only.
This repository was archived by the owner on Jan 26, 2022. It is now read-only.

Question:How to remove disconnected microstates in MSMbuilder? #459

Open
@zhoushuangyan

Description

@zhoushuangyan

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?

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions