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

dbiswal at ucalgary.ca dbiswal at ucalgary.ca
Wed Aug 3 00:17:29 CEST 2011

  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)


More information about the gromacs.org_gmx-users mailing list