If I understand you correctly, what you are trying to do is to calculate the potential on a grid as a result of the (in the example) HF molecule and then find the partial charges at different points away from the atom centers, that still mimics the potential on that grid (which is the purpose of the ESP fitting code). I can see what youw ant to do used in for example replacing multiple atoms, each with partial charges, with one to do coarse-graining in MD.
Unfortunately, you would have to modify the ESP code to do this.
If you need the electrostatic potential at a point in space, the properties module can do that, see below.
Bert
start nw
geometry
F 0.0 0.0 0.0883587
H 0.0 0.0 -0.8331587
end
basis spherical
* library aug-cc-pvtz
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
esp
vectors nw.mp2nos
end
mp2
tight
freeze atomic
end
task MP2 gradient
task MP2 property
set "esp:input vectors" nw.mp2nos
task esp
geometry noautoz noautosym
F 0.0 0.0 0.0883587
H 0.0 0.0 -0.8331587
X 0.0 0.0 -0.5
end
task MP2 gradient
task MP2 property
set "esp:input vectors" nw.mp2nos
task esp
Quote:P99 Sep 19th 9:30 amFor example, consider the molecule HF.
I can run the usual calculation:
start nw
geometry
F 0.0 0.0 0.0883587
H 0.0 0.0 -0.8331587
end
basis spherical
* library aug-cc-pvtz
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
mp2
tight
freeze atomic
end
task MP2 gradient
set "esp:input vectors" nw.mp2nos
task esp
But I want to calculate a partial charge is not in the position coordinates of nucleus
H 0.0 0.0 -0.8331587
but for example in the point
X 0.0 0.0 -0.5
I can enter the new position for the calculation, but how to remove the old one?
Quote:Bert Sep 18th 2:15 pmI'm sorry, but I am a little lost as to what you are trying to do, how you are trying to do it (whcih module in NWChem, input files would help).
Bert |