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egfp-scripts's Introduction

eGFP-scripts

This repo contains scripts and simple programs/libraries for the analysis of eGFP-like simulations often using REUS, Metadynamics and Plumed code

Most is written in Python

egfp-scripts's People

Contributors

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chemlove

egfp-scripts's Issues

Reported Dichroic ratio is wrong

Especially in the script weighted_average.. (also somewhere else?) the reported value of dichroic ratio is wrong -- there's a bug in the way it is computed. Has to be fixed...

understanding of thermo functions within pyemma

Hi, Josef Melcr,

I find your script, but I can not understand about ttrajs and dtrajs generated from metadynamics with plumed.

How can I extract ttrajs and dtrajs from the COLVAR or HILLS generated by plumed?

There are four methods, tram, dtram, wham and mbar. How can I choose them?

Waiting for your help. Thanks.

Li Yi

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