Editing Talk:SWM4-DP model of water

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
Latest revision		Your text
Line 1:		Line 1:
	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)