Hi AEI,
Thanks a lot. Checked your paper and these parameters, it turns out that the TIP3P parameters
given by LAMMPS documents at
http://lammps.sandia.gov/doc/Section_howto.html#4_7
are wrong; the sigma for O-O was misplaced, the first set should have a value of sigma = 3.1507
while the second one should have sigma = 3.188.
Thanks.
Lingti