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!
Mark
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