AMBER Archive (2001)

Subject: TIP3P/SPC VdW radius

From: artem (artem_at_imap.pitt.edu)
Date: Tue Apr 10 2001 - 11:00:18 CDT

Dear Amber users,

I've noticed that Van der Waals radius for TIP3P in Amber (parm94.dat)
is different from original TIP3P model reported in J. Chem. Phys., 1983,
79, 926-935. Amber has 1.7683 angs and the original has 1.5753 angs. I
can assume that Amber's radius comes from some additional
parametrisation. Does anybody have references about the justificationof
Amber's TIP3P Van der Waals radius? What radius should i use if i wantto
switch on SPC model?

thanks a lot

Artem Mamonov
Chemistry Department
University of Pittsburgh