[gmx-developers] One more correction for Amber FF

Igor Leontyev 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
>> parameters:
>> 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

Igor Leontyev

More information about the gromacs.org_gmx-developers mailing list