Jmol Demo

load mol/caffeine.mol;

cpk 100%;

cpk off; wireframe on;

cpk 23%; wireframe 0.15;

calculate PARTIALCHARGE; label %.3P ;

isosurface iso1 resolution 6 SOLVENT map MEP ;

isosurface iso1 translucent ;

isosurface iso1 off; labels off;

color atoms blue;

load append "mol/caffeine.mol";

frame 1.1;

frame 2.1;

frame all;

select */2.1; rotate selected Y 20 molecular;

axes 0.05

frame 2.1;

set backgroundModel 1.1;

select */2.1;

console;

compare {*/1.1} {*/2.1}

x=compare({*/1.1},{*/2.1},"stddev");print x

load "mol/AlF3NH3.cml"; label "%a - %i - %e";

set allowRotateSelected TRUE

mol_a = {*/1.1} ; mol_b = {*/2.1}