water parameters+TIP3 water model

From: Satyavani Vemparala <svempar_at_unix1.sncc.lsu.edu>
Date: Mon 18 Jun 2001 15:00:00 -0500 (CDT)

Hi,
while simulating water, i used the parameters from the TIP3 model(
ref:Jorgensen et al. J.chem.Phys vol.79,1983). I had no problem. But since
i have an interest in simulating biological systems in water, i used the
AMBER parameters for water, but had some pathological problems. The LJ
repulsion parameters between oxygen-oxygen 'seems' to be unable to counter
the huge attraction between hydrogen and oxygen( of two different water
molecules). Why is that so?.. i other words why were the parameters for
the Lennard-Jones potential changed in AMBER?

Can i use TIP3 water parameters and for protiens AMBER parameters? or..is
it essential to use AMBER parameters for both proteins and water?

Thanks
vani
Received on Mon Jun 18 2001 - 13:00:00 PDT