Timeline for Is there a formula to tell how many conformers of a molecule to generate?
Current License: CC BY-SA 3.0
6 events
| when toggle format | what | by | license | comment | |
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| Aug 22, 2019 at 22:21 | comment | added | Geoff Hutchison | @FrancoisBERENGER - somehow only saw this comment now. Consider that some conformers are symmetric with others. I've always used $3^n$ as a rule of thumb, but we're doing some exhaustive sampling and I might revise my answer here in a few months. | |
| Sep 9, 2016 at 8:17 | vote | accept | Francois BERENGER | ||
| Sep 9, 2016 at 8:17 | vote | accept | Francois BERENGER | ||
| Sep 9, 2016 at 8:17 | |||||
| Aug 12, 2016 at 8:12 | comment | added | Francois BERENGER | Hi Geoff and thanks for the pointers. Why do you choose 3? This is super low. You are considering a rotational discrete step is 120 degrees. | |
| Aug 11, 2016 at 18:56 | comment | added | Geoff Hutchison | I'll point out that $3^n$ = 81, for 4 rotatable bonds, suggesting greater sampling is needed. One can't sample an exponential number of conformers, but for 10 rotatable bonds, 100 is clearly insufficient. ($3^{10} \approx 60,000$) | |
| Aug 11, 2016 at 18:54 | history | answered | Geoff Hutchison | CC BY-SA 3.0 |