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 step-by-step instructions from the manual using g_spatial. I'm trying to reduce the bin width to 0.05A. The *.cube file generated with a bin width of 0.09A is already 4.9GB in size. As I'm more interested in the first solvation shell around the type-B solvent molecule, I was wondering if I could find a way to control the maximum radius of the sphere around central molecule (center of coordinates?)? Also, can anyone please let me know how g_spatial deals with the angular part of sdf? (I've searched a lot but could not gather enough meaningful information) regards, Debasmita -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
