CHARMM Analysis Tools

MMTSB/CTBP Summer Workshop
Solvent structure
Radial distribution functions:
g
AB
N
( r)
=
"
V
B
AB
S
( r,
! r)
( r,
! r)
where N AB(r,Δr) is the average number of B sites found
in a shell, Δr thick, at distance r from the A sites, V S
the volume of this shell, and ρ B the average number
density of B sites in the system.
CHARMM can compute ρ B, or it can be given by user.
© Lennart Nilsson , 2006.