Dear Amber users,
I used a rather old version of Amber 9, and I have an impression that the
SPC/E water model (SPC, SPCBOX) uses the correct SPCE charges but the
Lennard-Jones interactions are as for TIP3P model. Is there any
realization behind this, or maybe it is an issue only in the older Amber
versions?
(from topology file:
%FLAG CHARGE
-1.54452215E+01 7.72261074E+00 7.72261074E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
5.81935564E+05 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
5.94825035E+02 0.00000000E+00 0.00000000E+00
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Received on Tue May 11 2010 - 10:30:03 PDT
