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From: Geoffrey Hutchison <geoff@ge...> - 2010-10-18 02:12:26
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> I just wanted to point out that cyclohexane in the Avogadro fragment library is not in the lowest energy conformation. The library contains "twist-boat" (I think), and the correct lowest energy conformation is "chair". Thanks so much Visvaldas, I just fixed that in the development version now. I'm retaining the twist-boat conformation since that's sometimes desired (e.g., in lecture!). Thanks again, -Geoff |
|
From: Geoffrey Hutchison <geoff@ge...> - 2010-10-18 01:04:08
|
On Oct 15, 2010, at 2:35 AM, Peter Schellenberg wrote: > This is confusing, do you say you open these up in a different program > like openoffice or word? No. You can open multiple windows in Avogadro and copy and paste between them. > I will now try VMD with RMDS, that appears to work So what you're saying is that you'd like to see molecule alignment in Avogadro with RMSD calculations. Several people have asked and we will surely add this at somepoint soon. -Geoff |