Timeline for Calculation of the lowest energy conformation with a webbased solution or freeware
Current License: CC BY-SA 3.0
6 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Aug 27, 2015 at 20:26 | comment | added | Geoff Hutchison | @Jori If you are using MMFF94, it loosely corresponds to a heat of formation, but relative comparisons are best. Using molecular mechanics for an absolute heat of formation is unreliable at best. | |
| Aug 27, 2015 at 18:34 | comment | added | Jori | @GeoffHutchison Geoff, I started playing around a bit with Avogadro + Gaussian and had a question. Since you are one of its authors, could you please answer me: what exactly does the conformer energy obtained from Molecular Mechanics -> Calculate Energy signify? Is this enthalpy of formation or energy relative to some standard form or w/e? I tried searching the Wiki first, but it's not really helpful as most articles either don't exist or are only half written. Thanks in advance! | |
| Aug 27, 2015 at 14:14 | comment | added | Geoff Hutchison | I agree with @PH13 that 1 kcal/mol, much less 0.1 kcal/mol is extremely precise based on existing computational methods. | |
| Aug 27, 2015 at 12:30 | answer | added | Jori | timeline score: 2 | |
| Aug 27, 2015 at 10:29 | comment | added | pH13 - Yet another Philipp | 0.1 kcal/mol is very precise | |
| Aug 27, 2015 at 9:05 | history | asked | laminin | CC BY-SA 3.0 |