Dear all,
I'm working with a binary solvent mixture containing 2000 molecules (1800
type-A + 200 type-B). Both the types of solvent molecules have similar
structure (they are both diatomic molecules) except the polarity.I'm
trying to calculate sdf of type-B solvent molecules. I followed the
I think that you have a misconception about what g_spatial does. For a
system with many type A and many type B, you need to average over all
of one type as the central solute to compute an rdf, and perhaps that
is what you want for your sdf. g_spatial, however, does not do any
fitting. g_sd
Here's the totally wasteful way for you to get what you want:
1. for each molecule in type A: trjorder everything around that
molecule and output only the closest N atoms of type A and the closest
M atoms of type B. Ensure that the coordinate order is: your central
molecule of type A is fir
Thanks Chris. I presume g_sdf won't be helpful for my system.
> I think that you have a misconception about what g_spatial does. For a
> system with many type A and many type B, you need to average over all
> of one type as the central solute to compute an rdf, and perhaps that
> is what you wan
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