[gmx-users] spatial distribution function in a binary solvent mixture

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

[gmx-users] spatial distribution function in a binary solvent mixture

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

[gmx-users] spatial distribution function in a binary solvent mixture

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

Re: [gmx-users] spatial distribution function in a binary solvent mixture

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