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pymser

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Automatic equilibration detection for molecular simulations using the Marginal Standard Error Rule (MSER)

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::pymser

Usage Tracking

1.0.22
1 / 8 versions selected
Downloads (Last 6 months): 0

Description

pyMSER is a Python library that implements the Marginal Standard Error Rule (MSER) to automatically detect the equilibration period in molecular simulations. It identifies the optimal truncation point where a system reaches a steady state, ensuring objective and reproducible calculation of thermodynamic properties. By effectively separating transient data from production data, pyMSER helps reduce computational costs and improves the accuracy of ensemble averages. The library is designed to be applicable to any time series analysis requiring steady-state detection, independent of the simulation method.

About

Summary

Automatic equilibration detection for molecular simulations using the Marginal Standard Error Rule (MSER)

Last Updated

Jan 26, 2026 at 15:43

License

BSD-3-Clause

Total Downloads

13

Supported Platforms

noarch