The files asp-w2.defn and asp-w4.defn are potential definition files for the ASP-W2 and ASP-W4 potentials as described by Millot, Soetens, Martins Costa, Hodges and Stone in J. Phys. Chem. A (1998) 102, 754-770. To use them you need the Orient program.
The complete data file will look something like the following:
x1 0.0 A
Note (x1,y1,z1) is the position of water molecule 1.
Note A means Angstrom. Use B for bohr.
y1 0.0 A
z1 0.0 A
alpha1 0.0 D
Note (alpha1, beta1,gamma1) are the Euler angles for molecule 1.
Note D means degrees.
beta1 0.0 D
gamma1 0.0 D
x2 0.0 A (Similarly for molecule 2)
y2 0.0 A
z2 3.0 A
alpha2 0.0 D
beta2 0.0 D
gamma2 0.0 D
Note now read the stuff in the definition file:
Note Now do whatever calculations you want. For example:
This data file would calculate the energy at the starting geometry, and then find a local minimum.
If you want to obtain energies to use in your own program, proceed as follows:
orient) of the Orient program, which will read in the data file as far as the "
finish" line and return to your program. If you specify any calculations (as in the example above) they will be carried out, but it is not necessary to do so.
valuesshould contain values for the variables defining the geometry (i.e.
z1, etc.) in the order that you defined them. The numbers must be in internal coordinates (bohr for distances, radians for angles), whatever units you used in the original definition. The routine will return the electrostatic, repulsion, induction and dispersion energies in the variables
edisp, and their total in
etotal. All in double precision.
run_orient.o, which is a trivial main program that normally just calls the
orientroutine and exits. The simplest way to construct the object files is to run the Makefile that comes with the program.
This file is maintained by Anthony Stone, and was last updated on 18 February 2005.