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 :
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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
Received on Tue Oct 31 2000 - 13:41:44 PST
