Talk:SWM4-DP model of water: Difference between revisions
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(Created page with "Sorry, I don't have an account here but I edited the page because it seems there were errors on the charges. I took the SWM4-NDP parameters straight from the Drude_Oct_13 CHA...") |
Carl McBride (talk | contribs) (Reply to comment.) |
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Sorry, I don't have an account here but I edited the page because it seems there were errors on the charges. I took the SWM4-NDP parameters straight from the Drude_Oct_13 CHARMM .tar.gz file and updated the oxygen OM LP charge and the epsilon on the ODW oxygen (there seems to be no VDW parameters on the hydrogens). The sigma I calculated was 3.1828082 Å seems close enough so I left it as-is. -Luke Czapla | Sorry, I don't have an account here but I edited the page because it seems there were errors on the charges. I took the SWM4-NDP parameters straight from the Drude_Oct_13 CHARMM .tar.gz file and updated the oxygen OM LP charge and the epsilon on the ODW oxygen (there seems to be no VDW parameters on the hydrogens). The sigma I calculated was 3.1828082 Å seems close enough so I left it as-is. -Luke Czapla | ||
:Dear Dr. Czapla, thank you for your welcome contribution. I have re-checked the original publication, and I believe there were not so-much errors, as the parameters for the original SWM4-DP model. I have now included an additional table for the SWM4-NDP model. All the best, --[[User:Carl McBride | <b><FONT COLOR="#8B3A3A">Carl McBride</FONT></b>]] ([[User_talk:Carl_McBride |talk]]) 10:51, 13 January 2014 (CET) (PS Please feel free to open an account on SklogWiki, if you have any problems, do not hesitate to contact me) | |||
Latest revision as of 11:51, 13 January 2014
Sorry, I don't have an account here but I edited the page because it seems there were errors on the charges. I took the SWM4-NDP parameters straight from the Drude_Oct_13 CHARMM .tar.gz file and updated the oxygen OM LP charge and the epsilon on the ODW oxygen (there seems to be no VDW parameters on the hydrogens). The sigma I calculated was 3.1828082 Å seems close enough so I left it as-is. -Luke Czapla
- Dear Dr. Czapla, thank you for your welcome contribution. I have re-checked the original publication, and I believe there were not so-much errors, as the parameters for the original SWM4-DP model. I have now included an additional table for the SWM4-NDP model. All the best, -- Carl McBride (talk) 10:51, 13 January 2014 (CET) (PS Please feel free to open an account on SklogWiki, if you have any problems, do not hesitate to contact me)