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Re: Docking score and Datawarrior [message #1792 is a reply to message #1788]

Thu, 29 December 2022 10:46

nbehrnd
Messages: 233
Registered: June 2019

Senior Member

Dear Jon,

> Also what forcefields are used in the minimisation?

In chapter Chemistry 3D, section minimize energy, the documentation shipped with DW lists MMFF94s+, MMFF94s, and Idorsia forcefields.

Because Joel Wahl is mentioned as contributor to MMFF94s+ for «A peer-reviewed publication is in process.», maybe «Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s» by 2019 is the corresponding literature reference[1] to address problems in MMFF94s. DW as distributed here possibly is not on the white list for Idorsia's forcefield.

Norwid

[1] https://jcheminf.biomedcentral.com/articles/10.1186/s13321-0 19-0371-6 It is an open access publication; by today, there are 15 citations of this work the journal identified.

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[Message index]

		Docking score and Datawarrior By: Jo W on Fri, 23 December 2022 14:23
		Re: Docking score and Datawarrior By: nbehrnd on Thu, 29 December 2022 10:46
		Re: Docking score and Datawarrior By: Jo W on Wed, 04 January 2023 15:35
		Re: Docking score and Datawarrior By: Jo W on Tue, 17 January 2023 15:05
		Re: Docking score and Datawarrior By: juliocoll on Fri, 03 February 2023 13:24
		Re: Docking score and Datawarrior By: Jo W on Sat, 04 February 2023 19:22

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