Genrating Inputs for Diffrence Electron Density

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I am working with molecular interactions. I want to calculate the difference 
electron density in these complexes. For that i need to calculate the Full ED 
of (a) Complex, (b) Molecule-1 alone and (c) Molecule-2 alone. 
Diff-ED = ED(Complex) - { ED(Molecule-1)+ ED(Molecule-2)} 
1) Main problem arises when we calculate the ED of Molecule-1 or Molecule-2 
alone since Xmin, Ymin, Zmin, Xmax, Ymax and Zmax are different for each 
fragment than complex. So it become difficult to add and subtract the 
properties due to different grids here. 
2) Now what I expect is to generate the Input file for the calculating the ED 
(preferably Gaussian input format) such that the step size and Xmin, Ymin, 
Zmin, Xmax, Ymax and Zmax are kept constant in all the fragments. 

Will it be possible in MetaStudio? 

Original issue reported on code.google.com by rpinj...@gmail.com on 15 Nov 2010 at 7:08

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Manually we can do it with wasting lot of time. 
*** Instead of molecules can it be possible to have selection based criteria? 
*** 

Original comment by rpinj...@gmail.com on 15 Nov 2010 at 7:12

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Forwarding to kritwik for comments, and assigning ownership

Original comment by tovganesh@gmail.com on 16 Nov 2010 at 12:53

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[deleted comment]

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Are the coordinates for the molecule written in cube file in standard 
orientation ? If so, then the min max bounding conditions will not matter as 
long as the grid is equally dense for all calculations. If not, the missing 
values will have to be interpolated or better recalculated within the same 
level/basis. This can be done in MetaStudio, of course with a bit of work :)

Original comment by krit...@gmail.com on 20 Nov 2010 at 10:56

• Changed state: Accepted