[gmx-developers] TIP3P and TIP4P parameters

Erik Lindahl lindahl at stanford.edu
Wed Jun 11 07:55:47 CEST 2003


Although I agree that the published source is the best thing to follow,
> at least for TIP4P Jorgensen has published at least two and possibly
> three parameters. For instance the OW values above for TIP4P (opsl113)
> is exactly what is used in Mahoney & Jorgensen (JCP 112, 8910, 2000).
> TIP3P is also consistent with Mahoney, except that one digits is 
> lacking
> in the epsilon. Apparently Jorgensen has changed his definition of the
> model without changing the name. So I'd vote for keeping the files
> unchanged. We probably have to live with the fact that the force field
> is a moving target.

OK - that explains it; it's the same thing with the rest of OPLS and 

Jorgensen has done some really brilliant work with the parameters, but 
I *really* wish they would use some version numbers...



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