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Re: Generate conformers - write to file does nothing [message #987 is a reply to message #984]

Thu, 09 July 2020 00:58

nbehrnd
Messages: 234
Registered: June 2019

Senior Member

Hello Paul,

the generation of conformers may, but need not to, include the application of a force field. DW
includes MMFF94s, MMFF94s+, and Indorsia; if used (which might be your default) some of the
conformers may coalesce. The fourth option next to minimize energy is «don't minimize»; then
retaining better the results of the parameters «Algorithm» and «Initial torsions» in display
and file written.

Norwid

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[Message index]

		Generate conformers - write to file does nothing By: Paul on Wed, 08 July 2020 21:01
		Re: Generate conformers - write to file does nothing By: nbehrnd on Thu, 09 July 2020 00:58
		Re: Generate conformers - write to file does nothing By: Paul on Thu, 09 July 2020 02:46
		Re: Generate conformers - write to file does nothing By: nbehrnd on Thu, 09 July 2020 10:10
		Re: Generate conformers - write to file does nothing By: Paul on Thu, 09 July 2020 18:23
		Re: Generate conformers - write to file does nothing By: thomas on Fri, 10 July 2020 13:22

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