On Tue, May 11, 2010, piotrek.vega.umcs.lublin.pl wrote:
>
> I used a rather old version of Amber 9, and I have an impression that the
> SPC/E water model (SPC, SPCBOX) uses the correct SPCE charges but the
> Lennard-Jones interactions are as for TIP3P model. Is there any
> realization behind this, or maybe it is an issue only in the older Amber
> versions?
>
> (from topology file:
> %FLAG CHARGE
> -1.54452215E+01 7.72261074E+00 7.72261074E+00
>
>
> %FLAG LENNARD_JONES_ACOEF
> %FORMAT(5E16.8)
> 5.81935564E+05 0.00000000E+00 0.00000000E+00
> %FLAG LENNARD_JONES_BCOEF
> %FORMAT(5E16.8)
> 5.94825035E+02 0.00000000E+00 0.00000000E+00
Did you load the "frcmod.spce" file before saving the prmtop file. The
default water parameters are TIP3P, and you need to load the spce values to
over-ride those defaults.
...dac
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Received on Tue May 11 2010 - 11:30:06 PDT
