[gmx-developers] One more correction for Amber FF
David van der Spoel
spoel at xray.bmc.uu.se
Sat Apr 16 08:52:23 CEST 2011
On 2011-04-15 23.06, Igor Leontyev wrote:
> Current vdW parameters of Amber TIP3P water (OW atom) are slightly
> different from those in Sorin's Amber port: "3.15076e-01 6.35968e-01".
> Later are in excellent agreement with the original amber TIP3P parameters:
> R*=1.7683 A and Eps= 0.1520 Kcal/mol.
> Igor Leontyev
Sorry but can you be more specific? Is there a new parameterization of
TIP3P in Amber? For which force fields?
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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