Timeline for Modern open-source tools for simulation of NMR spectra
Current License: CC BY-SA 3.0
19 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Mar 4, 2020 at 0:45 | comment | added | orthocresol | @Karl I'm many years late, but the typical approach to calculating NMR properties is to generate a set of conformers and then take the Boltzmann average over the conformers. So yes you would need some knowledge of dynamics, but you only need local minima (conformers), not everything else along the PES. Also you don't need excited electronic states, which is what "state" usually refers to ;) Although, there is some research which suggests that if you do model the PES properly you can get stupidly accurate results: doi.org/10.1021/acs.jctc.5b00856 This could be a whole new question! | |
| Mar 4, 2020 at 0:29 | answer | added | orthocresol | timeline score: 4 | |
| Apr 16, 2017 at 22:48 | history | edited | Melanie Shebel | CC BY-SA 3.0 |
added 4 characters in body; edited title
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| Jan 2, 2017 at 22:20 | vote | accept | Curt F. | ||
| S Jan 2, 2017 at 22:20 | history | bounty ended | Curt F. | ||
| S Jan 2, 2017 at 22:20 | history | notice removed | Curt F. | ||
| Dec 28, 2016 at 8:50 | answer | added | NotEvans. | timeline score: 11 | |
| S Dec 28, 2016 at 4:49 | history | bounty started | Curt F. | ||
| S Dec 28, 2016 at 4:49 | history | notice added | Curt F. | Canonical answer required | |
| Dec 23, 2016 at 22:51 | comment | added | Karl | I say you need not only the geometry and electron structure of the most stable state of your molecule, but also that of every excited state that is reasonably possible at a given temperature (e.g. rotation of methyl or phenyl group, or bihedral angle at any C-C bond), and their conversion rates. | |
| Dec 23, 2016 at 2:22 | comment | added | user1420303 | @Karl what do you mean for "You need to know not only the correct structure but also the dynamics in the system."? | |
| Dec 21, 2016 at 22:44 | answer | added | Luc Patiny | timeline score: 6 | |
| Dec 21, 2016 at 2:03 | history | tweeted | twitter.com/StackChemistry/status/811391645757411328 | ||
| Dec 21, 2016 at 1:35 | comment | added | Karl | Everybody uses the empiric prediction routines integrated in Chemoffice, Mnova, etc., which are based on chemical shift increments, afaik. Very, very few people have a need for accurately simulated spectra. You need to know not only the correct structure but also the dynamics in the system. | |
| Dec 21, 2016 at 0:41 | comment | added | user1420303 | Yes, Nwchem and Orca rely on electronic structure calculations. NMR DB is very different. I do not know exactly what VeSPA/PyGamma do, but I bet they are different too. Yes, there are a lot chemist doing this kind of calculations. They are useful mostly to predict spectra or chemical shifts. Take in mind that electronic structure calculations of NMR spectra can be very time consuming as their requires the computation of the expected values of many hamiltonian's derivatives. | |
| Dec 21, 2016 at 0:24 | comment | added | Curt F. | Thanks! Both nwchem and orca appear to rely on electronic structure calculations, e.g. DFT or other quantum chemical calculations. That isn't what VeSPA/PyGamma or NMR DB do, is it? Is "everyone" aka "the chemist on the street" doing these types of calculations these days? | |
| Dec 21, 2016 at 0:20 | comment | added | user1420303 | I'm not sure about their ability for computing coupling constants. | |
| Dec 21, 2016 at 0:17 | comment | added | user1420303 | I know that Orca can perform such calculations. I never used Orca for that. It is not open source. I would look for Nwchem as an open source alternative . | |
| Dec 20, 2016 at 21:09 | history | asked | Curt F. | CC BY-SA 3.0 |