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Free download PyBrella to run in Linux online Linux app to run online in Ubuntu online, Fedora online or Debian online

This is the Linux app named PyBrella to run in Linux online whose latest release can be downloaded as pybrella.py. It can be run online in the free hosting provider OnWorks for workstations.

Download and run online this app named PyBrella to run in Linux online with OnWorks for free.

Follow these instructions in order to run this app:

- 1. Downloaded this application in your PC.

- 2. Enter in our file manager https://www.onworks.net/myfiles.php?username=XXXXX with the username that you want.

- 3. Upload this application in such filemanager.

- 4. Start the OnWorks Linux online or Windows online emulator or MACOS online emulator from this website.

- 5. From the OnWorks Linux OS you have just started, goto our file manager https://www.onworks.net/myfiles.php?username=XXXXX with the username that you want.

- 6. Download the application, install it and run it.

PyBrella to run in Linux online


DESCRIPTION:

PyBrella is a script designed to automate the umbrella sampling process, using the AMBER molecular dynamics package.

Features

  • Automates the setup and execution of MD runs for umbrella sampling on the distance parameter, using user-defined start- and endpoints.
  • Performs confirmation of sample convergence based on the 80/20 chi-squared distance method.
  • Examines the sample histograms and automatically begins new samples where necessary to reach a specified sampling threshold.


Audience

Science/Research



Programming Language

Python



This is an application that can also be fetched from https://sourceforge.net/projects/pybrella/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.

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