UltraScan Version


US-SOMO - Cluster Advanced Options Module

SOMO Cluster Advanced Options Module

In this module you can control several options for the I(q) vs. q computations using cluster resources.

Under the Parameters column are first listed (subheading --- Multiple I(q) methods are selectable ---) the several I(q) vs. q methods available under US-SOMO (see here for a detailed description of the methods). Multiple methods can be selected by checking their boxes in the Active column.

Next, under the --- Parameters sweeps --- subheading, are listed the parameters that can be varied while computing the I(q) vs. q, generating a curve for each values' combination. This is done by setting starting (Low value) and ending (High value) values, and then setting either the number of points between the values (Points) or the stepsize (Interval); the other value will be automatically recalculated by the program. The parameters that can be varied, by selecting their checkboxes, are:
The Buffer electron density;
The amount by which the tabulated atoms' excluded volumes (excluding the externally added explicit water molecules WAT) will be scaled (Scaling excluded volume);
The amount by which the tabulated excluded volume for the externally added explicit water molecules (WAT) will be scaled (WAT excluded volume);
Only for Crysol computations, the contrast of the hydration shell (I(q) Crysol: contrast of hydration shell).

IMPORTANT:If you want to do a Parameters sweep, do not forget to select at least one method in the Multiple I(q) methods section!

www contact: Emre Brookes

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Last modified on November 15, 2013.