[gmx-users] MD on cyclooxygenase 2

Stella Maganhi stellamaganhi at gmail.com
Wed Oct 21 18:45:30 CEST 2015

Hello GMX-users,
I'm trying to do some MD simulations with cyclooxygenase -2 (pdb code 3MQE).
The protein is homodimer containing a heme group on each monomer and I'm
trying to add hydrogens in the protein. However, it doesn't work because
Gromacs complain about the heme group.
So I added the hydrogens before pass on pdb2gmx but, the output shows the
protein with just one heme group.
Someone could help me, please? I'm using CHARMM ff.

thanks a lot!!!!

Stella H. Maganhi
BioMat - Post doc researcher

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