spc_4x4.gif (45 byte)
5.3 Time Profiling
spc_2x2.gif (43 byte)
grd_2.gif (669 byte)
spc_2x2.gif (43 byte)
grd_3.gif (736 byte)


VEGA can calculate some properties for each conformation stored in the trajectory. The properties, that can be calculated, are: dipole moment, molecular lypophilicity (MLP), polar surface area (PSA), surface area, surface diameter, volume and volume diameter. For the surface properties, you can specify the probe radius (e.g. for the solvent accesible surface) and the dot density, and for the volume properties you can put only the dot density. Higher values of dot density, give more precise results, but require more CPU time.

Time Profiling dialog box

The results can be shown and managed with an integrated Graph Editor.

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