[gmx-users] ST2 water

Yang Liu yangliu at princeton.edu
Thu Oct 14 03:20:03 CEST 2010

 Hi, all,

 I am wondering if GROMACS can be applied to the ST2 model of water. The
unique character of this model is that there is a modulation function s(r)
which modifies the electrostatic interactions. So the total potential is 

 U = U(LJ)+S(r)*U(coulombic), where s(r) is a function of the O-Odistance
r, not the distances between the charges.

 I have been thinking about this for a long time and I really appreciate
if someone could help me out here.


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