[gmx-developers] One more correction for Amber FF
ileontyev at ucdavis.edu
Sat Apr 16 23:48:05 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
>> R*=1.7683 A and Eps= 0.1520 Kcal/mol.
> Sorry but can you be more specific? Is there a new parameterization of
> TIP3P in Amber? For which force fields?
OW parameters in gromacs port of amber (all versions 94-03) differ from the
parameters in the original Amber program. Suggested correction in
;OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01
OW 8 16.00 0.0000 A 3.15076e-01 6.35968e-01
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