Enter PDB file.

Add hydrogens?

Yes
No

Solvent density:



Use uniform hydration shell density

Yes
No (Predicts hydration shell density. Uses different densities near different atom types.)

If you are using a uniform hydration shell density enter the excess hydration shell density. The hydration shell is 3.0 A thick.



Method for calculating excluded volume:

Place dummy solvent atoms on top of real atoms
Place dummy solvent atoms on top of lattice (Slower, but more accurate)
Use the cube method (Slower, but more accurate)
Use a water sphere (For explicit water MD simulations)

If you are not using the cube method enter whether you want to histogram distances or use multipole expansion

Histogram (Makes histograms for all pairs of atom types)
Multipole expansion

If you are using dummy atoms on top of real atoms specify the radii of the excluded volume atoms:
Default Values
Use Fraser-MacRae-Suzuki values

If you are histogramming distances enter the bin size. This is used to speed up the use of the Debye formula, not to plot P(r).


Maximum s:



Enter the number of I(Q) points to calculate:

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