Huge surfaces
Appearance
PyMOL can render very large (huge) surfaces of proteins, using a few tricks. First off, you should know that because of the size, you do not get the level of accuracy that you would for a smaller molecule. However, if you need to represent a molecule (or object) with a few million atoms, this may be your option of choice.
Example
[edit]The output from the example below is shown below. The PDB 1AON has nearly 60,000 atoms. This isn't the largest PDB, but it's a good example.
Strategy 1: Low resolution Gaussian Map
[edit]# load a whopping big PDB
fetch 1aon, struct, async=0
# create a color spectrum over the object
spectrum count, selection=struct
# === now create a pseudo-fcalc map (a 3D volumetric scalar field) ===
# set the B-factors nice and high for smoothness
set gaussian_b_floor, 40
# ~10 A map resolution
set gaussian_resolution, 10
# ~10 A map spacing with a 10 A surrounding buffer
# (you may need to vary this)
map_new map, gaussian, 10, struct, 10
# create a surface from the map
isosurface surf, map, 1.0
# now color the map based on the underlying protein
ramp_new ramp, struct, [0,10], [atomic, atomic]
color ramp, surf
# hide the ramp
disable ramp
Strategy 2: CA-only model with oversized radii
[edit]# load a whopping big PDB
fetch 1aon, struct, async=0
# reduce to CA atoms only
remove struct & not guide
# create a color spectrum over the object
spectrum count, selection=struct
# increase VDW radii to compensate volume of missing non-CA atoms
alter struct, vdw=4
# increase VDW radius of solvent
set solvent_radius, 4, struct
# show molecular surface
as surface