Timeline for Finding parameters for a molecule in various forcefields
Current License: CC BY-SA 4.0
12 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Mar 28, 2021 at 13:00 | comment | added | Nike Dattani - No Free Time | Just letting you know this room was renamed to be the GROMACS room: chat.stackexchange.com/rooms/120383/gromacs | |
| Feb 20, 2021 at 19:19 | vote | accept | megamence | ||
| Feb 19, 2021 at 21:00 | answer | added | S R Maiti | timeline score: 8 | |
| Feb 19, 2021 at 20:11 | comment | added | S R Maiti | You can also try swissparam.ch which can generate gromacs compatible parameter files. As far as I can tell, it takes parameters mainly from mmff and some from charmm. | |
| Feb 15, 2021 at 23:28 | comment | added | kskinnerx16 | I’m not sure what the error is, but it’s the description of the error is usually pretty good. | |
| Feb 15, 2021 at 20:26 | comment | added | megamence | @kskinnerx16, i tried your suggestion. I am getting an error when I give CGENFF my mol2 file... | |
| Feb 15, 2021 at 20:07 | answer | added | BND | timeline score: 5 | |
| Feb 15, 2021 at 17:35 | comment | added | kskinnerx16 | You’ll have to register for an account first, and then you can use the “Upload molecule” tab. You’ll need to submit it in .mol2 format, which can be obtained using Open Babel. This can be done on the command line or at: webqc.org/molecularformatsconverter.php | |
| Feb 15, 2021 at 17:32 | comment | added | megamence | Thank you for your response @kskinnerx16. I am on CGENFF. I have a pdb of benzene. How do I go about getting the CHARMM parameters? | |
| Feb 15, 2021 at 17:26 | comment | added | kskinnerx16 | For CHARMM specifically, you can use paramchem.org to automate this search. This doesn’t entirely answer everything in the question, hence why it’s a comment. | |
| Feb 14, 2021 at 23:33 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
added 8 characters in body; edited tags
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| Feb 14, 2021 at 22:39 | history | asked | megamence | CC BY-SA 4.0 |