AMBER Archive (2000)

Subject: (no subject)

From: Alessandra Ricca (ricca_at_pegasus.arc.nasa.gov)
Date: Tue Oct 31 2000 - 15:41:44 CST

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