MOPAC v 22.0.4 coordinate scan animation

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jwk
Posts: 71
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

MOPAC v 22.0.4 coordinate scan animation

Post by jwk »

Attempts to animate a scan of butane CCCC dihedral angle in MOPAC (PM6 method) or select one conformation on the energy vs angle plot give a "No geometry data to animate!" message.

schmidt
Posts: 80
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: MOPAC v 22.0.4 coordinate scan animation

Post by schmidt »

Try MOPAC 22.0.06! Jimmy Stewart made some changes (requested by us) to simplify and improve coordinate scanning in MOPAC. Those changes are up and running on the demo server (MOAPC 22.0.5), so I believe they should also be in the 22.0.6 release as well.

jwk
Posts: 71
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: MOPAC v 22.0.4 coordinate scan animation

Post by jwk »

OK, that works! Thank you Drs Schmidt and Stewart.

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