[gmx-users] ST2 water

Mark Abraham Mark.Abraham at anu.edu.au
Thu Oct 14 04:13:05 CEST 2010

  On 14/10/2010 12:20 PM, Yang Liu wrote:
> 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.

It could be done, but not without hacking the kernel code. Additive 
functions of an interatomic distance are easy, but not additive 
functions of two different distances. That said, it'd be only a handful 
of extra lines of code in the water-water kernels, for a simple function 
s(r). Prove the concept in the generic C kernels before touching the 
assembler ones, though!

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