(no subject)

From: Alessandra Ricca <ricca_at_pegasus.arc.nasa.gov>
Date: Tue 31 Oct 2000 13:41:44 -0800 (PST)

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