O'MAHONY, BRIAN wrote: > I am modelling a cytochrome and want to make a model with the heme > heteroatoms in the model. I have been superimposing a heme from one > of the templates but this doesn't work when I go to relax my model. I > also see that Modeller can model heteroatoms but I cannot find a > script that works, ie. when I put the command HETATM_IO = 1 or even > on or zero (can't remember off hand which command is correct. > Modeller goes ahead and builds models but without the heme moiety. > Does anyone have a script that works for Modeller v6.3. I've already > tried the one in the manual.
The advanced example in the Modeller tutorial has a working usage of HETATM: see http://salilab.org/modeller/tutorial/advanced.html
Ben Webb, Modeller Caretaker