Movatterモバイル変換


[0]ホーム

URL:


Skip to content

Navigation Menu

Sign in
Appearance settings

Search code, repositories, users, issues, pull requests...

Provide feedback

We read every piece of feedback, and take your input very seriously.

Saved searches

Use saved searches to filter your results more quickly

Sign up
Appearance settings

Add uncertainties in partial heat capacity function #141

Open
@cwalker7

Description

@cwalker7

In the partial heat capacity function (the standalone non-bootstrapping versionhttps://github.com/shirtsgroup/cg_openmm/blob/master/cg_openmm/thermo/calc.py#L407), the uncertainties in the partial heat capacities still need to be implemented. For now, we just get all the uncertainties from bootstrapping.

For the full Cv calculation, we got the standard deviations in Cv(T) from the mbar.computeExpectations function. For the partial Cv calculation, we are manually computing the expectations using the mbar weights and energies.

Metadata

Metadata

Assignees

No one assigned

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions


      [8]ページ先頭

      ©2009-2025 Movatter.jp