Fix amber2014 NME lib & OPLS2015 tip3p prms

qusers / qligfep

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Fix amber2014 NME lib & OPLS2015 tip3p prms #6

Closed aqvistlab closed 3 years ago

esguerra commented 3 years ago

@aqvistlab Reveal yourself! :smiley: No, but really, who are you?

jesperswillem commented 3 years ago

Hi, just to check I saw it correctly. Apparently a mismatch with water tip3p parameters for OPLS?

aqvistlab commented 3 years ago

Hey it's Florian,

we just made a repository to gather some scripts, bug fixes and other stuff. And I thought you guys would probably want to fix these 2 things in the main repository. So the tip3p waters currently present in opls2015 have non-zere lj parameters on the hydrogens which sometimes crashes Q5. And Miha found that there was a mistake in the amber library file, one of the capping residues has 3 bonds to one hydrogen and two missing bonds.

jesperswillem commented 3 years ago

Thanks for checking! I'll merge the pull request.

Cheers

esguerra commented 3 years ago

Hej hej Florian, Good to know. Thanks for the explanation.