heme structure generation by x-plor

Jean-Luc Pellequer pelleque at SCRIPPS.EDU
Thu Jul 23 14:04:07 EST 1998


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Hi every body!

I  am trying to calculate one of heme protein structure. I could
generate template of protein but I have some difficulty in generating
heme structure and patch it to protein.
I generated temperate structure of protein with heme. I used topology
file, toph19x.hem.
but the generated pdb file of heme has no protons. and if I try to build
proton, there is errors " missing bond parameters...."
If any one have experience, please help me.
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Deok Cheon,

Try the topallh22x.pro (all atoms topology). It includes hemes with hydrogens.
Though, one have to be careful when mixing different topology/parameter
files!

Have fun,

Jean-Luc 




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