Code

Python3#2

Code

Merged

jesperswillem merged 22 commits intomasterqusers/qligfep:masterfrom python3qusers/qligfep:python3Copy head branch name to clipboardSep 2, 2019

+47,287-911

Commits

Commits on Jan 9, 2019

• Adding the resFEP module to the builder branch

  jesperswillem

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Commits on Feb 12, 2019

• Adding the dual topology protocol to QresFEP

  jesperswillem

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Commits on Feb 21, 2019

• Adding QLIE and work on the nb_prot_qatom module

  jesperswillem

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Commits on Feb 26, 2019

• Adding non-bonded calculation script

  

  Willem Jespers

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Commits on Apr 9, 2019

• First attempt to porting the code ready for python3.

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• Further bug fixing for python 3 deployment

  jesperswillem

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Commits on Apr 11, 2019

• First work version of openFF translation to Q.

  jesperswillem

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Commits on Apr 12, 2019

• Version 1 of the openFF -> Q translation script.

  

  Willem Jespers

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  Willem Jespers

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Commits on Apr 23, 2019

• Adding new forcefields to QresFEP.

  jesperswillem

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Commits on Apr 24, 2019

• First attempt to include CHARMM36. Adding settings.py to gitignore.

  

  Willem Jespers

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Commits on May 4, 2019

• Adding virtual sites and CHARMM forcefield implementation in QresFEP.

  jesperswillem

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Commits on May 15, 2019

• Adding latest version of virtual sites in opls2Q, initial commit for alascan script.

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Commits on Jul 3, 2019

• Adding ALA -> GLY protocol and alaSCAN script

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Commits on Jul 5, 2019

• Updates on the analysis tool to write out energy plots

  jesperswillem

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Commits on Jul 22, 2019

• Fixing bug in QresFEP protocol

  jesperswillem

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Commits on Sep 2, 2019

• Adding changes

  jesperswillem

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• Merge branch 'python3', remote branch 'remotes/origin/python3' into python3

  

  Students of 1KB431 -- Hugo GdT

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• Performance upgrade and fixes to QligFEP

  

  Students of 1KB431 -- Hugo GdT

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• Update README.md

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• Update README.md

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• Update README.md

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• Merge branch 'master' into python3

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