[gmx-users] charge groups

Arturas a3arzi at vaidila.vdu.lt
Fri Apr 16 11:45:02 CEST 2004


I'm fluding gmx community with question of different kind concerning
new topoly creation. I got one more about charge groups.

I'm introducing one extra oxygen atom in heme topology, i.e.
ff43a1.rtp file. I made ab intio calculation of new oxidation state of
heme recidue with bound oxygen to Fe. I got charges which I want to
introduce to heme atoms instead of old ones. After I analysed old heme
charges I realised that it has -2 of total charges. Carbon atoms of
pyrole groups in heme have charge 0 !

However, my ab intio network of charges is very different.
What king of "make-up" rules should be applicated to my QM charges in
order to "distribute" charges right according charge group concept ?

With best wishes
dr. A.Ziemys                        

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