pele-platform

Automatic platform to launch PELE simulations

Project description

Pele platform is a python module to automatically launch PELE, AdaptivePELE, MSMPELE and FragPELE. It is built as a python layer on top of all PELE functionalities that can be used as a backend for a potential future GUI.

PELE_Platform Functionalities

Automatically prepare and launch PELE & FragPELE input

Install

https://nostrumbiodiscovery.github.io/pele_platform/installation/index.html

Get Started

https://nostrumbiodiscovery.github.io/pele_platform/tutorial/index.html

Documentation of the input parameters

https://nostrumbiodiscovery.github.io/pele_platform/documentation/index.html

What’s new

https://nostrumbiodiscovery.github.io/pele_platform/changelog/index.html

Project details

Release history Release notifications | RSS feed

This version

1.6.4

Aug 1, 2022

1.6.3

Feb 14, 2022

1.6.2

Dec 17, 2021

1.6.1

Nov 22, 2021

1.6.0

Sep 3, 2021

1.6.0rc2 pre-release

Aug 4, 2021

1.6.0rc1 pre-release

Jul 14, 2021

1.6.0b7 pre-release

Jun 16, 2021

1.6.0b6 pre-release

May 20, 2021

1.6.0b5 pre-release

May 19, 2021

1.6.0b4 pre-release

Apr 25, 2021

1.6.0b3 pre-release

Apr 12, 2021

1.6.0b2 pre-release

Mar 25, 2021

1.6.0b1 pre-release

Mar 19, 2021

1.5.1

Sep 22, 2020

1.5.0

Jun 22, 2020

1.4.4

May 5, 2020

1.4.3

Apr 23, 2020

1.4.2

Apr 22, 2020

1.4.1

Apr 22, 2020

1.4.0

Mar 30, 2020

1.3.4

Mar 9, 2020

1.3.3

Mar 6, 2020

1.3.2

Mar 6, 2020

1.3.1

Mar 6, 2020

1.3.0

Feb 21, 2020

1.2.3

Feb 4, 2020

1.2.2

Dec 23, 2019

1.2.1

Dec 5, 2019

1.2.0

Nov 22, 2019

1.1.0

Oct 18, 2019

1.0.0.3

Aug 20, 2019

1.0.0.2

Aug 20, 2019

1.0.0.1

Aug 20, 2019

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