Here is the correct POL3 frcmod file:
forces for lp's
MASS
OW 16.00 0.528
HW 1.00 0.170
NONB
OW 1.798 0.156
HW 0.0 0.0
BOND
OW-HW 320. 1.0
HW-HW 553.0 1.6333
Hope this helps,
jim
On Tue, 31 Oct 2000, Alessandra Ricca wrote:
>
>
> Dear Amber users,
>
> I have been trying without success to include polarizabilities in the
> topology file using xleap in conjunction with the frcmod file given
> below :
>
> ----------------------------------------------------------------
> POL3 parameters for TIP3P Water
> MASS
> HW 1.008 0.170 H in TIP3P water
> OW 16.00 0.528 oxygen in TIP3P water
>
> BOND
> OW-HW 553.0 0.9572 ! TIP3P water
> HW-HW 553.0 1.5136 TIP3P water
>
> ANGL
> HW-OW-HW 100. 104.52 TIP3P water
> HW-HW-OW 0. 127.74 (found in crystallographic water with 3 bonds)
>
> NONB
> HW 0.0000 0.0000 TIP3P water model
> OW 1.7980 0.1560 TIP3P water model
> -----------------------------------------------------------------
>
> Any ideas how to solve the problem ?
>
>
> Thanks,
>
> Alessandra
>
>
>
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James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
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Received on Wed Nov 01 2000 - 07:56:51 PST
