Timeline for Fitting parameters of Lennard-Jones potential to properties of real materials
Current License: CC BY-SA 3.0
16 events
| when toggle format | what | by | license | comment | |
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| May 28, 2015 at 6:48 | vote | accept | Peter | ||
| May 27, 2015 at 18:26 | answer | added | thomij | timeline score: 4 | |
| May 27, 2015 at 17:17 | history | edited | Geoff Hutchison |
edited tags
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| May 27, 2015 at 17:17 | answer | added | Geoff Hutchison | timeline score: 2 | |
| May 27, 2015 at 16:17 | history | edited | Peter | CC BY-SA 3.0 |
refined what I meant by "using LJ potential for protein docking" as user ssavec suggested
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| May 27, 2015 at 10:08 | review | Close votes | |||
| May 28, 2015 at 3:01 | |||||
| May 27, 2015 at 9:51 | comment | added | Martin - マーチン♦ | It would be much better, if you could edit your question in response to the comments, to make clear what you are trying to achieve. And also to prevent it from getting closed. | |
| May 27, 2015 at 9:46 | comment | added | ssavec | Than, again, get the parameters from any existing force field, for example dasher.wustl.edu/tinker/distribution/params/tiny.prm | |
| S May 27, 2015 at 9:45 | history | suggested | user15489 | CC BY-SA 3.0 |
formatting and removal of detracting downvoting statement (that should be a comment)
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| May 27, 2015 at 9:42 | comment | added | Peter | This is a project for a mathematics seminar, so its primary purpose is how to implement all the numerical stuff, automatic differentiation, etc. | |
| May 27, 2015 at 9:20 | comment | added | ssavec | Do you have any reason why not to use any existing force field? E.g. UFF? | |
| May 27, 2015 at 9:15 | review | Suggested edits | |||
| S May 27, 2015 at 9:45 | |||||
| May 27, 2015 at 9:12 | history | edited | Peter | CC BY-SA 3.0 |
added 86 characters in body
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| May 27, 2015 at 9:05 | comment | added | Peter | My potential function for each configuration of the two molecules is the sum over all pairwise energies, for which I only consider the van der Waals term by using the LJ-potential; does it make more sense now? | |
| May 27, 2015 at 7:38 | comment | added | ssavec | Your question does not make really sense within the state-of-art molecular mechanics. Please refine what you mean, with respect to en.wikipedia.org/wiki/Force_field_%28chemistry%29 | |
| May 27, 2015 at 7:28 | history | asked | Peter | CC BY-SA 3.0 |